2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid

C27H23N3O4 — CID 22419149

IUPAC2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)O)cc1)C(=O)C(C)=C(C#N)C2=O
InChIInChI=1S/C27H23N3O4/c1-3-4-9-22-29-23-24(25(31)16(2)21(14-28)26(23)32)30(22)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)27(33)34/h5-8,10-13H,3-4,9,15H2,1-2H3,(H,33,34)
InChIKeyQQYMULUXFNAREQ-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.86
Rot. Bonds7

About 2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 22419149) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID22419149
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)O)cc1)C(=O)C(C)=C(C#N)C2=O
InChIInChI=1S/C27H23N3O4/c1-3-4-9-22-29-23-24(25(31)16(2)21(14-28)26(23)32)30(22)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)27(33)34/h5-8,10-13H,3-4,9,15H2,1-2H3,(H,33,34)
InChIKeyQQYMULUXFNAREQ-UHFFFAOYSA-N
XLogP4.86
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 22419125
2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19036160
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451
2-[4-[[3-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
2-butyl-6-(3-hydroxypropyl)-5-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4,7-dione
CID 22419152
2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44570214
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid (CID 22419149) is 2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)O)cc1)C(=O)C(C)=C(C#N)C2=O.
What is the InChIKey of 2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is QQYMULUXFNAREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-3-4-9-22-29-23-24(25(31)16(2)21(14-28)26(23)32)30(22)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)27(33)34/h5-8,10-13H,3-4,9,15H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 453.50 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 22419149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).