2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid

C21H13N3O3 — CID 5291322

IUPAC2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccccc2C(=O)O)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H13N3O3/c22-12-13(20-23-17-7-3-4-8-18(17)24-20)11-14-9-10-19(27-14)15-5-1-2-6-16(15)21(25)26/h1-11H,(H,23,24)(H,25,26)/b13-11+
InChIKeyOXMPHBICAHAOIC-ACCUITESSA-N
MW355.35 g/mol
LogP4.59
Rot. Bonds4

About 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid

2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid (PubChem CID 5291322) has the molecular formula C21H13N3O3 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
PubChem CID5291322
Molecular FormulaC21H13N3O3
Molecular Weight355.35 g/mol
Exact Mass355.10
IUPAC Name2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccccc2C(=O)O)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H13N3O3/c22-12-13(20-23-17-7-3-4-8-18(17)24-20)11-14-9-10-19(27-14)15-5-1-2-6-16(15)21(25)26/h1-11H,(H,23,24)(H,25,26)/b13-11+
InChIKeyOXMPHBICAHAOIC-ACCUITESSA-N
XLogP4.59
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid (CID 5291322) is 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid is N#C/C(=C\c1ccc(-c2ccccc2C(=O)O)o1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The InChIKey is OXMPHBICAHAOIC-ACCUITESSA-N. The full InChI is InChI=1S/C21H13N3O3/c22-12-13(20-23-17-7-3-4-8-18(17)24-20)11-14-9-10-19(27-14)15-5-1-2-6-16(15)21(25)26/h1-11H,(H,23,24)(H,25,26)/b13-11+.
What are the key properties of 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid has a molecular weight of 355.35 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5291322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).