chempirical

(2-Butyl-5-nitrobenzofuran-3-yl)(4-(3-dibutylaminopropoxy)phenyl)methanone

C30H40N2O5CAS 141645-23-0508.66 g/mol

Open in Covalent MOL file
ON+OO−OON
EtherKetoneNitroTertiary amine

Properties

Molecular formula
C30H40N2O5
Molar mass
508.66 g/mol
Exact mass
508.2937 Da
logP
7.59Crippen estimate
Polar surface area
85.8 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
17

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
141645-23-0
SMILES
CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey
YIYARJKYRBMMJG-UHFFFAOYSA-N
InChI
InChI=1S/C30H40N2O5/c1-4-7-11-28-29(26-22-24(32(34)35)14-17-27(26)37-28)30(33)23-12-15-25(16-13-23)36-21-10-20-31(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3

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Names and synonyms

3 names
  • 2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-nitrobenzofuran
  • Methanone, (2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-
  • (2-Butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone

Work with (2-Butyl-5-nitrobenzofuran-3-yl)(4-(3-dibutylaminopropoxy)phenyl)methanone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(2-Butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone141645-16-169 % similar Dronedarone141626-36-068 % similar Methanone, (5-amino-2-butyl-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-, ethanedioate (1:2)500791-70-868 % similar Dronedarone hydrochloride141625-93-665 % similar 1-Butoxy-4-nitrobenzene7244-78-248 % similar Amiodarone1951-25-346 % similar Amiodarone hydrochloride19774-82-445 % similar 2-Butyl-3-(4-hydroxybenzoyl)benzofuran52490-15-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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