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

C34H33N3O3 — CID 73347893

IUPAC2-[4-[[4-methyl-6-(3-phenylpropanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(NC(=O)CCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C34H33N3O3/c1-3-9-31-36-33-23(2)20-27(35-32(38)19-16-24-10-5-4-6-11-24)21-30(33)37(31)22-25-14-17-26(18-15-25)28-12-7-8-13-29(28)34(39)40/h4-8,10-15,17-18,20-21H,3,9,16,19,22H2,1-2H3,(H,35,38)(H,39,40)
InChIKeyPWVCJTQDCHXRDQ-UHFFFAOYSA-N
MW531.66 g/mol
LogP7.28
Rot. Bonds10

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

2-[4-[[4-methyl-6-(3-phenylpropanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 73347893) has the molecular formula C34H33N3O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-(3-phenylpropanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-6-(3-phenylpropanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID73347893
Molecular FormulaC34H33N3O3
Molecular Weight531.66 g/mol
Exact Mass531.25
IUPAC Name2-[4-[[4-methyl-6-(3-phenylpropanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(NC(=O)CCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C34H33N3O3/c1-3-9-31-36-33-23(2)20-27(35-32(38)19-16-24-10-5-4-6-11-24)21-30(33)37(31)22-25-14-17-26(18-15-25)28-12-7-8-13-29(28)34(39)40/h4-8,10-15,17-18,20-21H,3,9,16,19,22H2,1-2H3,(H,35,38)(H,39,40)
InChIKeyPWVCJTQDCHXRDQ-UHFFFAOYSA-N
XLogP7.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 57.28
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-(3-phenylpropanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-methyl-6-(3-phenylpropanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 73347893) is 2-[4-[[4-methyl-6-(3-phenylpropanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-methyl-6-(3-phenylpropanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-methyl-6-(3-phenylpropanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(NC(=O)CCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-methyl-6-(3-phenylpropanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is PWVCJTQDCHXRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O3/c1-3-9-31-36-33-23(2)20-27(35-32(38)19-16-24-10-5-4-6-11-24)21-30(33)37(31)22-25-14-17-26(18-15-25)28-12-7-8-13-29(28)34(39)40/h4-8,10-15,17-18,20-21H,3,9,16,19,22H2,1-2H3,(H,35,38)(H,39,40).
What are the key properties of 2-[4-[[4-methyl-6-(3-phenylpropanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-methyl-6-(3-phenylpropanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 531.66 g/mol, XLogP of 7.28, 10 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-phenylpropanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 73347893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).