2-[4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C33H31N3O3 — CID 73357018

IUPAC2-[4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)Nc3ccc(C)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H31N3O3/c1-4-7-30-35-31-22(3)18-25(32(37)34-26-16-10-21(2)11-17-26)19-29(31)36(30)20-23-12-14-24(15-13-23)27-8-5-6-9-28(27)33(38)39/h5-6,8-19H,4,7,20H2,1-3H3,(H,34,37)(H,38,39)
InChIKeyBZHLUYSOYJBCMN-UHFFFAOYSA-N
MW517.63 g/mol
LogP7.27
Rot. Bonds8

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

2-[4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 73357018) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID73357018
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC Name2-[4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)Nc3ccc(C)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H31N3O3/c1-4-7-30-35-31-22(3)18-25(32(37)34-26-16-10-21(2)11-17-26)19-29(31)36(30)20-23-12-14-24(15-13-23)27-8-5-6-9-28(27)33(38)39/h5-6,8-19H,4,7,20H2,1-3H3,(H,34,37)(H,38,39)
InChIKeyBZHLUYSOYJBCMN-UHFFFAOYSA-N
XLogP7.27
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 73357018) is 2-[4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)Nc3ccc(C)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is BZHLUYSOYJBCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-4-7-30-35-31-22(3)18-25(32(37)34-26-16-10-21(2)11-17-26)19-29(31)36(30)20-23-12-14-24(15-13-23)27-8-5-6-9-28(27)33(38)39/h5-6,8-19H,4,7,20H2,1-3H3,(H,34,37)(H,38,39).
What are the key properties of 2-[4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 517.63 g/mol, XLogP of 7.27, 8 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-[(4-methylphenyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 73357018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).