2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid

C25H24N2O3 — CID 67572604

IUPAC2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2cc(O)ccc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C25H24N2O3/c1-3-4-9-24-26-22-15-18(28)11-13-23(22)27(24)17-10-12-19(16(2)14-17)20-7-5-6-8-21(20)25(29)30/h5-8,10-15,28H,3-4,9H2,1-2H3,(H,29,30)
InChIKeyWJFXTDTWSYKZDC-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.75
Rot. Bonds6

About 2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid

2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid (PubChem CID 67572604) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid
PubChem CID67572604
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2cc(O)ccc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C25H24N2O3/c1-3-4-9-24-26-22-15-18(28)11-13-23(22)27(24)17-10-12-19(16(2)14-17)20-7-5-6-8-21(20)25(29)30/h5-8,10-15,28H,3-4,9H2,1-2H3,(H,29,30)
InChIKeyWJFXTDTWSYKZDC-UHFFFAOYSA-N
XLogP5.75
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573364
2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572433
2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid
CID 67572795
2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572783
2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573448
2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67572437
2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573539
2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67573422
2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573224
2-[4-(2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl)phenyl]benzoic acid
CID 151403557
2-[4-[[6-(azocan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661952
2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661956

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
The IUPAC name of 2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid (CID 67572604) is 2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid.
What is the SMILES notation for 2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
The canonical SMILES for 2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid is CCCCc1nc2cc(O)ccc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
The InChIKey is WJFXTDTWSYKZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-3-4-9-24-26-22-15-18(28)11-13-23(22)27(24)17-10-12-19(16(2)14-17)20-7-5-6-8-21(20)25(29)30/h5-8,10-15,28H,3-4,9H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid has a molecular weight of 400.48 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid is sourced from PubChem (CID 67572604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).