2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid

C20H19N3O2 — CID 4915319

IUPAC2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid
SMILESCC(C)CCn1c(-c2ccccc2C(=O)O)nc2cc(C#N)ccc21
InChIInChI=1S/C20H19N3O2/c1-13(2)9-10-23-18-8-7-14(12-21)11-17(18)22-19(23)15-5-3-4-6-16(15)20(24)25/h3-8,11,13H,9-10H2,1-2H3,(H,24,25)
InChIKeyOTFPPEAABCISAY-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.32
Rot. Bonds5

About 2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid

2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid (PubChem CID 4915319) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid
PubChem CID4915319
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid
SMILESCC(C)CCn1c(-c2ccccc2C(=O)O)nc2cc(C#N)ccc21
InChIInChI=1S/C20H19N3O2/c1-13(2)9-10-23-18-8-7-14(12-21)11-17(18)22-19(23)15-5-3-4-6-16(15)20(24)25/h3-8,11,13H,9-10H2,1-2H3,(H,24,25)
InChIKeyOTFPPEAABCISAY-UHFFFAOYSA-N
XLogP4.32
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid?
The IUPAC name of 2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid (CID 4915319) is 2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid?
The canonical SMILES for 2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid is CC(C)CCn1c(-c2ccccc2C(=O)O)nc2cc(C#N)ccc21.
What is the InChIKey of 2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid?
The InChIKey is OTFPPEAABCISAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-13(2)9-10-23-18-8-7-14(12-21)11-17(18)22-19(23)15-5-3-4-6-16(15)20(24)25/h3-8,11,13H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid?
2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid has a molecular weight of 333.39 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-1-(3-methylbutyl)benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 4915319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).