3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid

C17H15ClN2O2 — CID 4915206

IUPAC3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid
SMILESCC(C)n1c(-c2cccc(C(=O)O)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C17H15ClN2O2/c1-10(2)20-15-7-6-13(18)9-14(15)19-16(20)11-4-3-5-12(8-11)17(21)22/h3-10H,1-2H3,(H,21,22)
InChIKeyIHNBGSUQJFHURP-UHFFFAOYSA-N
MW314.77 g/mol
LogP4.64
Rot. Bonds3

About 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid

3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid (PubChem CID 4915206) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid
PubChem CID4915206
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid
SMILESCC(C)n1c(-c2cccc(C(=O)O)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C17H15ClN2O2/c1-10(2)20-15-7-6-13(18)9-14(15)19-16(20)11-4-3-5-12(8-11)17(21)22/h3-10H,1-2H3,(H,21,22)
InChIKeyIHNBGSUQJFHURP-UHFFFAOYSA-N
XLogP4.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-chlorophenyl)-1-propan-2-ylbenzimidazol-5-yl]acetic acid
CID 82142151
2-amino-4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)phenol
CID 136872091
5-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)pyridin-3-ol
CID 63852215
4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)-N-methylaniline
CID 104698506
3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid
CID 139724557
propan-2-yl 3-(5,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)benzoate
CID 4915212
4-(1-propan-2-ylbenzimidazol-2-yl)benzoic acid
CID 4915596
4-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)-3-methylphenol
CID 136750866
3-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid
CID 117158435
5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde
CID 50877058
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
1-(4-chloro-2-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 107638237

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid?
The IUPAC name of 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid (CID 4915206) is 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid.
What is the SMILES notation for 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid?
The canonical SMILES for 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid is CC(C)n1c(-c2cccc(C(=O)O)c2)nc2cc(Cl)ccc21.
What is the InChIKey of 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid?
The InChIKey is IHNBGSUQJFHURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-10(2)20-15-7-6-13(18)9-14(15)19-16(20)11-4-3-5-12(8-11)17(21)22/h3-10H,1-2H3,(H,21,22).
What are the key properties of 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid?
3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid has a molecular weight of 314.77 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid is sourced from PubChem (CID 4915206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).