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

C34H31ClN2O4 — CID 504693

IUPAC2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C34H31ClN2O4/c1-40-29-16-17-30(22-7-12-26(35)13-8-22)25(19-29)21-41-28-14-9-23(10-15-28)33-36-31-20-24(34(38)39)11-18-32(31)37(33)27-5-3-2-4-6-27/h7-20,27H,2-6,21H2,1H3,(H,38,39)
InChIKeyKSCPIFPNRGZFRV-UHFFFAOYSA-N
MW567.09 g/mol
LogP8.81
Rot. Bonds8

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

2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 504693) has the molecular formula C34H31ClN2O4 and a molecular weight of 567.09 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID504693
Molecular FormulaC34H31ClN2O4
Molecular Weight567.09 g/mol
Exact Mass566.20
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C34H31ClN2O4/c1-40-29-16-17-30(22-7-12-26(35)13-8-22)25(19-29)21-41-28-14-9-23(10-15-28)33-36-31-20-24(34(38)39)11-18-32(31)37(33)27-5-3-2-4-6-27/h7-20,27H,2-6,21H2,1H3,(H,38,39)
InChIKeyKSCPIFPNRGZFRV-UHFFFAOYSA-N
XLogP8.81
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.09
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 504693) is 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is COc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is KSCPIFPNRGZFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN2O4/c1-40-29-16-17-30(22-7-12-26(35)13-8-22)25(19-29)21-41-28-14-9-23(10-15-28)33-36-31-20-24(34(38)39)11-18-32(31)37(33)27-5-3-2-4-6-27/h7-20,27H,2-6,21H2,1H3,(H,38,39).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 567.09 g/mol, XLogP of 8.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 504693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).