2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C30H31N3O3 — CID 11754954

IUPAC2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(N3CCCCC3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H31N3O3/c1-2-3-10-28-31-26-17-16-23(32-18-7-6-11-29(32)34)19-27(26)33(28)20-21-12-14-22(15-13-21)24-8-4-5-9-25(24)30(35)36/h4-5,8-9,12-17,19H,2-3,6-7,10-11,18,20H2,1H3,(H,35,36)
InChIKeyDEOYQCOERZZPQC-UHFFFAOYSA-N
MW481.60 g/mol
LogP6.31
Rot. Bonds8

About 2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 11754954) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID11754954
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(N3CCCCC3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H31N3O3/c1-2-3-10-28-31-26-17-16-23(32-18-7-6-11-29(32)34)19-27(26)33(28)20-21-12-14-22(15-13-21)24-8-4-5-9-25(24)30(35)36/h4-5,8-9,12-17,19H,2-3,6-7,10-11,18,20H2,1H3,(H,35,36)
InChIKeyDEOYQCOERZZPQC-UHFFFAOYSA-N
XLogP6.31
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 11754954) is 2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2ccc(N3CCCCC3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DEOYQCOERZZPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-2-3-10-28-31-26-17-16-23(32-18-7-6-11-29(32)34)19-27(26)33(28)20-21-12-14-22(15-13-21)24-8-4-5-9-25(24)30(35)36/h4-5,8-9,12-17,19H,2-3,6-7,10-11,18,20H2,1H3,(H,35,36).
What are the key properties of 2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 481.60 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-6-(2-oxopiperidin-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 11754954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).