1,3-dibenzyl-5-chlorobenzimidazol-2-one

C42H34Cl2N4O2 — CID 139081600

IUPAC1,3-dibenzyl-5-chlorobenzimidazol-2-one
SMILESO=c1n(Cc2ccccc2)c2ccc(Cl)cc2n1Cc1ccccc1.O=c1n(Cc2ccccc2)c2ccc(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/2C21H17ClN2O/c2*22-18-11-12-19-20(13-18)24(15-17-9-5-2-6-10-17)21(25)23(19)14-16-7-3-1-4-8-16/h2*1-13H,14-15H2
InChIKeyCVZRETCSAHFMCG-UHFFFAOYSA-N
MW697.67 g/mol
LogP9.11
Rot. Bonds8

About 1,3-dibenzyl-5-chlorobenzimidazol-2-one

1,3-dibenzyl-5-chlorobenzimidazol-2-one (PubChem CID 139081600) has the molecular formula C42H34Cl2N4O2 and a molecular weight of 697.67 g/mol. Its IUPAC name is 1,3-dibenzyl-5-chlorobenzimidazol-2-one.

Molecular Properties

Compound Name1,3-dibenzyl-5-chlorobenzimidazol-2-one
PubChem CID139081600
Molecular FormulaC42H34Cl2N4O2
Molecular Weight697.67 g/mol
Exact Mass696.21
IUPAC Name1,3-dibenzyl-5-chlorobenzimidazol-2-one
SMILESO=c1n(Cc2ccccc2)c2ccc(Cl)cc2n1Cc1ccccc1.O=c1n(Cc2ccccc2)c2ccc(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/2C21H17ClN2O/c2*22-18-11-12-19-20(13-18)24(15-17-9-5-2-6-10-17)21(25)23(19)14-16-7-3-1-4-8-16/h2*1-13H,14-15H2
InChIKeyCVZRETCSAHFMCG-UHFFFAOYSA-N
XLogP9.11
TPSA53.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.67
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-6-chloro-4-(2-phenoxyethyl)quinoxaline-2,3-dione
CID 2124712
1-benzyl-3-ethylbenzimidazol-2-one
CID 22558159
1-benzyl-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
CID 15495786
5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 172632809
1-benzyl-6-chloro-4-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinoxaline-2,3-dione
CID 4786114
10-benzyl-2-chloro-7-methylacridin-9-one
CID 139792411
5-benzyl-8-chlorophenanthridin-6-one
CID 71506154
1,3-bis[(4-chlorophenyl)methyl]quinazoline-2,4-dione
CID 1241199
1-benzyl-6-chloro-2-methylindole
CID 121404424
1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione
CID 4793607
methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172633091
5-benzyl-2-chloro-9-fluorophenanthridin-6-one
CID 134974780

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-5-chlorobenzimidazol-2-one?
The IUPAC name of 1,3-dibenzyl-5-chlorobenzimidazol-2-one (CID 139081600) is 1,3-dibenzyl-5-chlorobenzimidazol-2-one.
What is the SMILES notation for 1,3-dibenzyl-5-chlorobenzimidazol-2-one?
The canonical SMILES for 1,3-dibenzyl-5-chlorobenzimidazol-2-one is O=c1n(Cc2ccccc2)c2ccc(Cl)cc2n1Cc1ccccc1.O=c1n(Cc2ccccc2)c2ccc(Cl)cc2n1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-5-chlorobenzimidazol-2-one?
The InChIKey is CVZRETCSAHFMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17ClN2O/c2*22-18-11-12-19-20(13-18)24(15-17-9-5-2-6-10-17)21(25)23(19)14-16-7-3-1-4-8-16/h2*1-13H,14-15H2.
What are the key properties of 1,3-dibenzyl-5-chlorobenzimidazol-2-one?
1,3-dibenzyl-5-chlorobenzimidazol-2-one has a molecular weight of 697.67 g/mol, XLogP of 9.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-5-chlorobenzimidazol-2-one is sourced from PubChem (CID 139081600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).