2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid

C34H28N4O4 — CID 154493106

IUPAC2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
SMILESCCCCc1nc2ccn(Cc3ccccc3C(=O)O)c(=O)c2n1Cc1ccc2oc(-c3ccccc3C#N)cc2c1
InChIInChI=1S/C34H28N4O4/c1-2-3-12-31-36-28-15-16-37(21-24-9-5-7-11-27(24)34(40)41)33(39)32(28)38(31)20-22-13-14-29-25(17-22)18-30(42-29)26-10-6-4-8-23(26)19-35/h4-11,13-18H,2-3,12,20-21H2,1H3,(H,40,41)
InChIKeyADFVGXJYPMOBMD-UHFFFAOYSA-N
MW556.62 g/mol
LogP6.62
Rot. Bonds9

About 2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid

2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid (PubChem CID 154493106) has the molecular formula C34H28N4O4 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
PubChem CID154493106
Molecular FormulaC34H28N4O4
Molecular Weight556.62 g/mol
Exact Mass556.21
IUPAC Name2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
SMILESCCCCc1nc2ccn(Cc3ccccc3C(=O)O)c(=O)c2n1Cc1ccc2oc(-c3ccccc3C#N)cc2c1
InChIInChI=1S/C34H28N4O4/c1-2-3-12-31-36-28-15-16-37(21-24-9-5-7-11-27(24)34(40)41)33(39)32(28)38(31)20-22-13-14-29-25(17-22)18-30(42-29)26-10-6-4-8-23(26)19-35/h4-11,13-18H,2-3,12,20-21H2,1H3,(H,40,41)
InChIKeyADFVGXJYPMOBMD-UHFFFAOYSA-N
XLogP6.62
TPSA114.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 67880873
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
CID 10348085
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetic acid
CID 11743965
2-[[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 10460419
2-[4-[(2-butyl-4-oxo-5-phenacylimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10413651
2-[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]-N,N-diphenylacetamide
CID 10099966
2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile
CID 19349852
2-[5-[(2-butyl-5-methyl-6-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid
CID 142633699
2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19792172
5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile
CID 19792198
3,5-bis[[4-(2-aminophenyl)phenyl]methyl]-2-butylimidazo[4,5-c]pyridin-4-one
CID 19349858
ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54257699

Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
The IUPAC name of 2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid (CID 154493106) is 2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid is CCCCc1nc2ccn(Cc3ccccc3C(=O)O)c(=O)c2n1Cc1ccc2oc(-c3ccccc3C#N)cc2c1.
What is the InChIKey of 2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
The InChIKey is ADFVGXJYPMOBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O4/c1-2-3-12-31-36-28-15-16-37(21-24-9-5-7-11-27(24)34(40)41)33(39)32(28)38(31)20-22-13-14-29-25(17-22)18-30(42-29)26-10-6-4-8-23(26)19-35/h4-11,13-18H,2-3,12,20-21H2,1H3,(H,40,41).
What are the key properties of 2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid has a molecular weight of 556.62 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butyl-3-[[2-(2-cyanophenyl)-1-benzofuran-5-yl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 154493106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).