2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C35H35N3O3 — CID 73350990

IUPAC2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C35H35N3O3/c1-3-10-32-37-33-24(2)21-28(34(39)36-20-9-13-25-11-5-4-6-12-25)22-31(33)38(32)23-26-16-18-27(19-17-26)29-14-7-8-15-30(29)35(40)41/h4-8,11-12,14-19,21-22H,3,9-10,13,20,23H2,1-2H3,(H,36,39)(H,40,41)
InChIKeyORALIHVHMAFAHT-UHFFFAOYSA-N
MW545.68 g/mol
LogP7.07
Rot. Bonds11

About 2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 73350990) has the molecular formula C35H35N3O3 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID73350990
Molecular FormulaC35H35N3O3
Molecular Weight545.68 g/mol
Exact Mass545.27
IUPAC Name2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C35H35N3O3/c1-3-10-32-37-33-24(2)21-28(34(39)36-20-9-13-25-11-5-4-6-12-25)22-31(33)38(32)23-26-16-18-27(19-17-26)29-14-7-8-15-30(29)35(40)41/h4-8,11-12,14-19,21-22H,3,9-10,13,20,23H2,1-2H3,(H,36,39)(H,40,41)
InChIKeyORALIHVHMAFAHT-UHFFFAOYSA-N
XLogP7.07
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 73350990) is 2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ORALIHVHMAFAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O3/c1-3-10-32-37-33-24(2)21-28(34(39)36-20-9-13-25-11-5-4-6-12-25)22-31(33)38(32)23-26-16-18-27(19-17-26)29-14-7-8-15-30(29)35(40)41/h4-8,11-12,14-19,21-22H,3,9-10,13,20,23H2,1-2H3,(H,36,39)(H,40,41).
What are the key properties of 2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 545.68 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 73350990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).