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

C34H33N3O4 — CID 57380414

IUPAC2-[4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C34H33N3O4/c1-4-7-31-36-32-22(2)18-26(33(38)35-20-23-12-16-27(41-3)17-13-23)19-30(32)37(31)21-24-10-14-25(15-11-24)28-8-5-6-9-29(28)34(39)40/h5-6,8-19H,4,7,20-21H2,1-3H3,(H,35,38)(H,39,40)
InChIKeyLMZZNBSYLVXJQQ-UHFFFAOYSA-N
MW547.66 g/mol
LogP6.65
Rot. Bonds10

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

2-[4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 57380414) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID57380414
Molecular FormulaC34H33N3O4
Molecular Weight547.66 g/mol
Exact Mass547.25
IUPAC Name2-[4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C34H33N3O4/c1-4-7-31-36-32-22(2)18-26(33(38)35-20-23-12-16-27(41-3)17-13-23)19-30(32)37(31)21-24-10-14-25(15-11-24)28-8-5-6-9-29(28)34(39)40/h5-6,8-19H,4,7,20-21H2,1-3H3,(H,35,38)(H,39,40)
InChIKeyLMZZNBSYLVXJQQ-UHFFFAOYSA-N
XLogP6.65
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 57380414) is 2-[4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LMZZNBSYLVXJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-4-7-31-36-32-22(2)18-26(33(38)35-20-23-12-16-27(41-3)17-13-23)19-30(32)37(31)21-24-10-14-25(15-11-24)28-8-5-6-9-29(28)34(39)40/h5-6,8-19H,4,7,20-21H2,1-3H3,(H,35,38)(H,39,40).
What are the key properties of 2-[4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 547.66 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 57380414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).