2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid

C25H22Cl2N2O2 — CID 15069356

IUPAC2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H22Cl2N2O2/c1-2-3-8-24-28-22-13-20(26)21(27)14-23(22)29(24)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)25(30)31/h4-7,9-14H,2-3,8,15H2,1H3,(H,30,31)
InChIKeyIALYRVQTLNJIIK-UHFFFAOYSA-N
MW453.37 g/mol
LogP7.10
Rot. Bonds7

About 2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 15069356) has the molecular formula C25H22Cl2N2O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is 2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID15069356
Molecular FormulaC25H22Cl2N2O2
Molecular Weight453.37 g/mol
Exact Mass452.11
IUPAC Name2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H22Cl2N2O2/c1-2-3-8-24-28-22-13-20(26)21(27)14-23(22)29(24)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)25(30)31/h4-7,9-14H,2-3,8,15H2,1H3,(H,30,31)
InChIKeyIALYRVQTLNJIIK-UHFFFAOYSA-N
XLogP7.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid (CID 15069356) is 2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is IALYRVQTLNJIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O2/c1-2-3-8-24-28-22-13-20(26)21(27)14-23(22)29(24)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)25(30)31/h4-7,9-14H,2-3,8,15H2,1H3,(H,30,31).
What are the key properties of 2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 453.37 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-5,6-dichlorobenzimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 15069356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).