2-[4-[[2-butyl-7-(2-chloroethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C27H27ClN2O2 — CID 44566086

IUPAC2-[4-[[2-butyl-7-(2-chloroethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cccc(CCCl)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H27ClN2O2/c1-2-3-11-25-29-24-10-6-7-21(16-17-28)26(24)30(25)18-19-12-14-20(15-13-19)22-8-4-5-9-23(22)27(31)32/h4-10,12-15H,2-3,11,16-18H2,1H3,(H,31,32)
InChIKeyYQGSSVOWBQTQJY-UHFFFAOYSA-N
MW446.98 g/mol
LogP6.57
Rot. Bonds9

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

2-[4-[[2-butyl-7-(2-chloroethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 44566086) has the molecular formula C27H27ClN2O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-[4-[[2-butyl-7-(2-chloroethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-7-(2-chloroethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID44566086
Molecular FormulaC27H27ClN2O2
Molecular Weight446.98 g/mol
Exact Mass446.18
IUPAC Name2-[4-[[2-butyl-7-(2-chloroethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cccc(CCCl)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H27ClN2O2/c1-2-3-11-25-29-24-10-6-7-21(16-17-28)26(24)30(25)18-19-12-14-20(15-13-19)22-8-4-5-9-23(22)27(31)32/h4-10,12-15H,2-3,11,16-18H2,1H3,(H,31,32)
InChIKeyYQGSSVOWBQTQJY-UHFFFAOYSA-N
XLogP6.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-7-(2-chloroethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-7-(2-chloroethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 44566086) is 2-[4-[[2-butyl-7-(2-chloroethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-7-(2-chloroethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-7-(2-chloroethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2cccc(CCCl)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-7-(2-chloroethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is YQGSSVOWBQTQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2/c1-2-3-11-25-29-24-10-6-7-21(16-17-28)26(24)30(25)18-19-12-14-20(15-13-19)22-8-4-5-9-23(22)27(31)32/h4-10,12-15H,2-3,11,16-18H2,1H3,(H,31,32).
What are the key properties of 2-[4-[[2-butyl-7-(2-chloroethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-7-(2-chloroethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 446.98 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-7-(2-chloroethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 44566086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).