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

C35H32ClN3O5 — CID 53326752

IUPAC2-[4-[[5-(carboxymethylamino)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)CNc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C35H32ClN3O5/c36-26-11-6-22(7-12-26)30-16-13-27(37-20-33(40)41)18-25(30)21-44-29-14-8-23(9-15-29)34-38-31-19-24(35(42)43)10-17-32(31)39(34)28-4-2-1-3-5-28/h6-19,28,37H,1-5,20-21H2,(H,40,41)(H,42,43)
InChIKeyZVCLASLMZPAIBS-UHFFFAOYSA-N
MW610.11 g/mol
LogP8.30
Rot. Bonds10

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

2-[4-[[5-(carboxymethylamino)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 53326752) has the molecular formula C35H32ClN3O5 and a molecular weight of 610.11 g/mol. Its IUPAC name is 2-[4-[[5-(carboxymethylamino)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-(carboxymethylamino)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID53326752
Molecular FormulaC35H32ClN3O5
Molecular Weight610.11 g/mol
Exact Mass609.20
IUPAC Name2-[4-[[5-(carboxymethylamino)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)CNc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C35H32ClN3O5/c36-26-11-6-22(7-12-26)30-16-13-27(37-20-33(40)41)18-25(30)21-44-29-14-8-23(9-15-29)34-38-31-19-24(35(42)43)10-17-32(31)39(34)28-4-2-1-3-5-28/h6-19,28,37H,1-5,20-21H2,(H,40,41)(H,42,43)
InChIKeyZVCLASLMZPAIBS-UHFFFAOYSA-N
XLogP8.30
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.11
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(carboxymethylamino)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[5-(carboxymethylamino)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 53326752) is 2-[4-[[5-(carboxymethylamino)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-(carboxymethylamino)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[5-(carboxymethylamino)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)CNc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 2-[4-[[5-(carboxymethylamino)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is ZVCLASLMZPAIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O5/c36-26-11-6-22(7-12-26)30-16-13-27(37-20-33(40)41)18-25(30)21-44-29-14-8-23(9-15-29)34-38-31-19-24(35(42)43)10-17-32(31)39(34)28-4-2-1-3-5-28/h6-19,28,37H,1-5,20-21H2,(H,40,41)(H,42,43).
What are the key properties of 2-[4-[[5-(carboxymethylamino)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[5-(carboxymethylamino)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 610.11 g/mol, XLogP of 8.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(carboxymethylamino)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 53326752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).