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

C34H33N3O3 — CID 46232959

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[[6-(1-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2ccc(C(=O)NC(CC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C34H33N3O3/c1-3-10-32-35-30-20-19-26(33(38)36-29(4-2)25-11-6-5-7-12-25)21-31(30)37(32)22-23-15-17-24(18-16-23)27-13-8-9-14-28(27)34(39)40/h5-9,11-21,29H,3-4,10,22H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyJNILOFBNNHPODI-UHFFFAOYSA-N
MW531.66 g/mol
LogP7.28
Rot. Bonds10

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

2-[4-[[6-(1-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 46232959) has the molecular formula C34H33N3O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[4-[[6-(1-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-(1-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID46232959
Molecular FormulaC34H33N3O3
Molecular Weight531.66 g/mol
Exact Mass531.25
IUPAC Name2-[4-[[6-(1-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2ccc(C(=O)NC(CC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C34H33N3O3/c1-3-10-32-35-30-20-19-26(33(38)36-29(4-2)25-11-6-5-7-12-25)21-31(30)37(32)22-23-15-17-24(18-16-23)27-13-8-9-14-28(27)34(39)40/h5-9,11-21,29H,3-4,10,22H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyJNILOFBNNHPODI-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-[[6-(1-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-(1-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 46232959) is 2-[4-[[6-(1-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-(1-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-(1-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2ccc(C(=O)NC(CC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-(1-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is JNILOFBNNHPODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O3/c1-3-10-32-35-30-20-19-26(33(38)36-29(4-2)25-11-6-5-7-12-25)21-31(30)37(32)22-23-15-17-24(18-16-23)27-13-8-9-14-28(27)34(39)40/h5-9,11-21,29H,3-4,10,22H2,1-2H3,(H,36,38)(H,39,40).
What are the key properties of 2-[4-[[6-(1-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-(1-phenylpropylcarbamoyl)-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-[[6-(1-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 46232959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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