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

C33H31N3O3 — CID 57380213

IUPAC2-[4-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H31N3O3/c1-3-9-30-35-31-22(2)18-26(32(37)34-20-23-10-5-4-6-11-23)19-29(31)36(30)21-24-14-16-25(17-15-24)27-12-7-8-13-28(27)33(38)39/h4-8,10-19H,3,9,20-21H2,1-2H3,(H,34,37)(H,38,39)
InChIKeyWQKSTZXYHFYAKY-UHFFFAOYSA-N
MW517.63 g/mol
LogP6.64
Rot. Bonds9

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

2-[4-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 57380213) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[4-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID57380213
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC Name2-[4-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H31N3O3/c1-3-9-30-35-31-22(2)18-26(32(37)34-20-23-10-5-4-6-11-23)19-29(31)36(30)21-24-14-16-25(17-15-24)27-12-7-8-13-28(27)33(38)39/h4-8,10-19H,3,9,20-21H2,1-2H3,(H,34,37)(H,38,39)
InChIKeyWQKSTZXYHFYAKY-UHFFFAOYSA-N
XLogP6.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 57380213) is 2-[4-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)NCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is WQKSTZXYHFYAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-3-9-30-35-31-22(2)18-26(32(37)34-20-23-10-5-4-6-11-23)19-29(31)36(30)21-24-14-16-25(17-15-24)27-12-7-8-13-28(27)33(38)39/h4-8,10-19H,3,9,20-21H2,1-2H3,(H,34,37)(H,38,39).
What are the key properties of 2-[4-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 517.63 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 57380213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).