2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C35H31ClN2O4 — CID 11844937

IUPAC2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C35H31ClN2O4/c1-22(39)25-11-17-31(23-7-13-28(36)14-8-23)27(19-25)21-42-30-15-9-24(10-16-30)34-37-32-20-26(35(40)41)12-18-33(32)38(34)29-5-3-2-4-6-29/h7-20,29H,2-6,21H2,1H3,(H,40,41)
InChIKeyBURHZYQNFRNJRU-UHFFFAOYSA-N
MW579.10 g/mol
LogP9.01
Rot. Bonds8

About 2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11844937) has the molecular formula C35H31ClN2O4 and a molecular weight of 579.10 g/mol. Its IUPAC name is 2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11844937
Molecular FormulaC35H31ClN2O4
Molecular Weight579.10 g/mol
Exact Mass578.20
IUPAC Name2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C35H31ClN2O4/c1-22(39)25-11-17-31(23-7-13-28(36)14-8-23)27(19-25)21-42-30-15-9-24(10-16-30)34-37-32-20-26(35(40)41)12-18-33(32)38(34)29-5-3-2-4-6-29/h7-20,29H,2-6,21H2,1H3,(H,40,41)
InChIKeyBURHZYQNFRNJRU-UHFFFAOYSA-N
XLogP9.01
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.10
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11844937) is 2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is BURHZYQNFRNJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN2O4/c1-22(39)25-11-17-31(23-7-13-28(36)14-8-23)27(19-25)21-42-30-15-9-24(10-16-30)34-37-32-20-26(35(40)41)12-18-33(32)38(34)29-5-3-2-4-6-29/h7-20,29H,2-6,21H2,1H3,(H,40,41).
What are the key properties of 2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 579.10 g/mol, XLogP of 9.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-acetyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11844937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).