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Molecule
(2-Chloro-5-Iodophenyl)[4-[[(3S)-Tetrahydro-3-Furanyl]Oxy]Phenyl]Methanone
CAS: 915095-87-3 · C17H14ClIO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 915095-87-3
- Molecular Formula
- C17H14ClIO3
- Molecular Mass
- 428.65 g/mol
Identifiers
CAS Registry Number
915095-87-3
SMILES
O=C(c1ccc(O[C@H]2CCOC2)cc1)c1cc(I)ccc1Cl
InChI Key
WBBJCIOCSVFCNI-AWEZNQCLSA-N
InChI
InChI=1S/C17H14ClIO3/c18-16-6-3-12(19)9-15(16)17(20)11-1-4-13(5-2-11)22-14-7-8-21-10-14/h1-6,9,14H,7-8,10H2/t14-/m0/s1
Names and Synonyms
- (2-Chloro-5-Iodophenyl)[4-[[(3S)-Tetrahydro-3-Furanyl]Oxy]Phenyl]Methanone Synonym
- Methanone, (2-chloro-5-iodophenyl)[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]- Synonym
- (2-Chloro-5-iodophenyl)[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]methanone Synonym
- (2-Chloro-5-iodophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone Synonym
- (S)-(2-Chloro-5-iodophenyl)(4-((tetrahydrofuran-3-yl)oxy)phenyl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.65 g/mol | CAS Common Chemistry |
| 428.653 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC2COCC2)C=C1)C3=CC(I)=CC=C3Cl | CAS Common Chemistry |
| InChI | InChI=1S/C17H14ClIO3/c18-16-6-3-12(19)9-15(16)17(20)11-1-4-13(5-2-11)22-14-7-8-21-10-14/h1-6,9,14H,7-8,10H2/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WBBJCIOCSVFCNI-AWEZNQCLSA-N | CAS Common Chemistry |
| Name | (2-Chloro-5-iodophenyl)[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]methanone | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 4.343300000000003 | RDKit |
| 4.3433 | RDKit | |
| 4.32 | chempirical lib | |
| Molar Refractivity | 93.89550000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 427.967619988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 428.65 g/mol. Edit any field — others recompute live.
