4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid

C20H22N2O2 — CID 15129937

IUPAC4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid
SMILESCCCCc1nc2ccccc2n1Cc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C20H22N2O2/c1-3-4-9-19-21-17-7-5-6-8-18(17)22(19)13-15-10-11-16(20(23)24)14(2)12-15/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,23,24)
InChIKeyLTLFVBPXSQAUFL-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.43
Rot. Bonds6

About 4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid

4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid (PubChem CID 15129937) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid
PubChem CID15129937
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid
SMILESCCCCc1nc2ccccc2n1Cc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C20H22N2O2/c1-3-4-9-19-21-17-7-5-6-8-18(17)22(19)13-15-10-11-16(20(23)24)14(2)12-15/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,23,24)
InChIKeyLTLFVBPXSQAUFL-UHFFFAOYSA-N
XLogP4.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid (CID 15129937) is 4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid is CCCCc1nc2ccccc2n1Cc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid?
The InChIKey is LTLFVBPXSQAUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-4-9-19-21-17-7-5-6-8-18(17)22(19)13-15-10-11-16(20(23)24)14(2)12-15/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,23,24).
What are the key properties of 4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid?
4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid has a molecular weight of 322.41 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butylbenzimidazol-1-yl)methyl]-2-methylbenzoic acid is sourced from PubChem (CID 15129937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).