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

C30H32N2O4 — CID 67573422

IUPAC2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2c(C)ccc(OC(=O)CCC)c2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C30H32N2O4/c1-5-7-13-26-31-28-19(3)14-17-25(36-27(33)10-6-2)29(28)32(26)21-15-16-22(20(4)18-21)23-11-8-9-12-24(23)30(34)35/h8-9,11-12,14-18H,5-7,10,13H2,1-4H3,(H,34,35)
InChIKeyCANZLBMGXCXQRO-UHFFFAOYSA-N
MW484.60 g/mol
LogP7.06
Rot. Bonds9

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

2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid (PubChem CID 67573422) 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)-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid
PubChem CID67573422
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2c(C)ccc(OC(=O)CCC)c2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C30H32N2O4/c1-5-7-13-26-31-28-19(3)14-17-25(36-27(33)10-6-2)29(28)32(26)21-15-16-22(20(4)18-21)23-11-8-9-12-24(23)30(34)35/h8-9,11-12,14-18H,5-7,10,13H2,1-4H3,(H,34,35)
InChIKeyCANZLBMGXCXQRO-UHFFFAOYSA-N
XLogP7.06
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573224
2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 15069341
2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572783
2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572604
2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572433
2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573539
2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573448
2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573364
2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid
CID 67572795
2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67572437
methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate
CID 67564925
2-[4-(2-butyl-5-methylimidazo[4,5-b]pyridin-4-yl)phenyl]benzoic acid
CID 151315426

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
The IUPAC name of 2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid (CID 67573422) is 2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid.
What is the SMILES notation for 2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
The canonical SMILES for 2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid is CCCCc1nc2c(C)ccc(OC(=O)CCC)c2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
The InChIKey is CANZLBMGXCXQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-5-7-13-26-31-28-19(3)14-17-25(36-27(33)10-6-2)29(28)32(26)21-15-16-22(20(4)18-21)23-11-8-9-12-24(23)30(34)35/h8-9,11-12,14-18H,5-7,10,13H2,1-4H3,(H,34,35).
What are the key properties of 2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid has a molecular weight of 484.60 g/mol, XLogP of 7.06, 9 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)-2-methylphenyl]benzoic acid is sourced from PubChem (CID 67573422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).