2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

C30H32N2O4 — CID 15069341

IUPAC2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2c(C)ccc(OC(=O)CCC)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H32N2O4/c1-4-6-12-26-31-28-20(3)13-18-25(36-27(33)9-5-2)29(28)32(26)19-21-14-16-22(17-15-21)23-10-7-8-11-24(23)30(34)35/h7-8,10-11,13-18H,4-6,9,12,19H2,1-3H3,(H,34,35)
InChIKeySPMSBQRVHDHEKE-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.81
Rot. Bonds10

About 2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 15069341) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID15069341
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2c(C)ccc(OC(=O)CCC)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H32N2O4/c1-4-6-12-26-31-28-20(3)13-18-25(36-27(33)9-5-2)29(28)32(26)19-21-14-16-22(17-15-21)23-10-7-8-11-24(23)30(34)35/h7-8,10-11,13-18H,4-6,9,12,19H2,1-3H3,(H,34,35)
InChIKeySPMSBQRVHDHEKE-UHFFFAOYSA-N
XLogP6.81
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67573422
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
[2-[4-[[2-butyl-7-(4-imidazol-1-ylbutoxy)-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;hydrate
CID 70051797
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639
2-butyl-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine-7-carboxylic acid
CID 24886966
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372
2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 54076355
2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-ol
CID 15069399
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (CID 15069341) is 2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc2c(C)ccc(OC(=O)CCC)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is SPMSBQRVHDHEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-4-6-12-26-31-28-20(3)13-18-25(36-27(33)9-5-2)29(28)32(26)19-21-14-16-22(17-15-21)23-10-7-8-11-24(23)30(34)35/h7-8,10-11,13-18H,4-6,9,12,19H2,1-3H3,(H,34,35).
What are the key properties of 2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 484.60 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 15069341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).