Back to Search
Molecule
2H-Benzimidazol-2-One, 5-Chloro-1-[1-[3-(2,3-Dihydro-2-Oxo-1H-Benzimidazol-1-Yl)Propyl]-4-Piperidinyl]-1,3-Dihydro-, (2Z)-2-Butenedioate
CAS: 99497-03-7 · C26H28ClN5O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99497-03-7
- Molecular Formula
- C26H28ClN5O6
- Molecular Mass
- 541.99 g/mol
Identifiers
CAS Registry Number
99497-03-7
SMILES
O=C(O)/C=CC(=O)O.Oc1nc2ccccc2n1CCCN1CCC(n2c(O)nc3cc(Cl)ccc32)CC1
InChI Key
OAUUYDZHCOULIO-BTJKTKAUSA-N
InChI
InChI=1S/C22H24ClN5O2.C4H4O4/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29;5-3(6)1-2-4(7)8/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1-2H,(H,5,6)(H,7,8)/b;2-1-
Names and Synonyms
- 2H-Benzimidazol-2-One, 5-Chloro-1-[1-[3-(2,3-Dihydro-2-Oxo-1H-Benzimidazol-1-Yl)Propyl]-4-Piperidinyl]-1,3-Dihydro-, (2Z)-2-Butenedioate Systematic Name
- 2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-, (2Z)-2-butenedioate Synonym
- 2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-, (Z)-2-butenedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 541.99 g/mol | CAS Common Chemistry |
| 541.9920000000002 g/mol | RDKit | |
| 541.992 g/mol | RDKit | |
| 542.997 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O=C1NC=2C=CC=CC2N1CCCN3CCC(N4C(=O)NC5=CC(Cl)=CC=C54)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H24ClN5O2.C4H4O4/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29;5-3(6)1-2-4(7)8/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=OAUUYDZHCOULIO-BTJKTKAUSA-N | CAS Common Chemistry |
| Name | 2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-, (2Z)-2-butenedioate | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 153.94 Ų | RDKit |
| 157.8 Ų | chempirical lib | |
| LogP | 3.8896000000000033 | RDKit |
| 3.8896 | RDKit | |
| Molar Refractivity | 141.54519999999988 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 541.1728112960001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 541.99 g/mol. Edit any field — others recompute live.
