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

C37H35ClFN3O4 — CID 11845616

IUPAC2-[4-[[2-(4-chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCCCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C37H35ClFN3O4/c1-2-18-40-36(43)24-10-15-30(23-8-12-27(38)13-9-23)26(19-24)22-46-29-14-16-31(32(39)21-29)35-41-33-20-25(37(44)45)11-17-34(33)42(35)28-6-4-3-5-7-28/h8-17,19-21,28H,2-7,18,22H2,1H3,(H,40,43)(H,44,45)
InChIKeyCBCPHZVXQVWPLO-UHFFFAOYSA-N
MW640.16 g/mol
LogP9.09
Rot. Bonds10

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

2-[4-[[2-(4-chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845616) has the molecular formula C37H35ClFN3O4 and a molecular weight of 640.16 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11845616
Molecular FormulaC37H35ClFN3O4
Molecular Weight640.16 g/mol
Exact Mass639.23
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCCCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C37H35ClFN3O4/c1-2-18-40-36(43)24-10-15-30(23-8-12-27(38)13-9-23)26(19-24)22-46-29-14-16-31(32(39)21-29)35-41-33-20-25(37(44)45)11-17-34(33)42(35)28-6-4-3-5-7-28/h8-17,19-21,28H,2-7,18,22H2,1H3,(H,40,43)(H,44,45)
InChIKeyCBCPHZVXQVWPLO-UHFFFAOYSA-N
XLogP9.09
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.16
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845616) is 2-[4-[[2-(4-chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CCCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is CBCPHZVXQVWPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClFN3O4/c1-2-18-40-36(43)24-10-15-30(23-8-12-27(38)13-9-23)26(19-24)22-46-29-14-16-31(32(39)21-29)35-41-33-20-25(37(44)45)11-17-34(33)42(35)28-6-4-3-5-7-28/h8-17,19-21,28H,2-7,18,22H2,1H3,(H,40,43)(H,44,45).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 640.16 g/mol, XLogP of 9.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-(propylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).