3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid

C21H13N3O3 — CID 5286533

IUPAC3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H13N3O3/c22-12-15(20-23-17-6-1-2-7-18(17)24-20)11-16-8-9-19(27-16)13-4-3-5-14(10-13)21(25)26/h1-11H,(H,23,24)(H,25,26)/b15-11+
InChIKeyFULNFOCEYITKTH-RVDMUPIBSA-N
MW355.35 g/mol
LogP4.59
Rot. Bonds4

About 3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid

3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid (PubChem CID 5286533) has the molecular formula C21H13N3O3 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
PubChem CID5286533
Molecular FormulaC21H13N3O3
Molecular Weight355.35 g/mol
Exact Mass355.10
IUPAC Name3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H13N3O3/c22-12-15(20-23-17-6-1-2-7-18(17)24-20)11-16-8-9-19(27-16)13-4-3-5-14(10-13)21(25)26/h1-11H,(H,23,24)(H,25,26)/b15-11+
InChIKeyFULNFOCEYITKTH-RVDMUPIBSA-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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Related Compounds

prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 50886930
3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 2922185
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile
CID 6045594
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enenitrile
CID 2869837
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile
CID 6063596
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile
CID 71453384
3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 926440
3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135399275
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
CID 2958139
2-chloro-5-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
CID 3385132
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate
CID 7367543
4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
CID 3968759

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid (CID 5286533) is 3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid is N#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)o1)c1nc2ccccc2[nH]1.
What is the InChIKey of 3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The InChIKey is FULNFOCEYITKTH-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H13N3O3/c22-12-15(20-23-17-6-1-2-7-18(17)24-20)11-16-8-9-19(27-16)13-4-3-5-14(10-13)21(25)26/h1-11H,(H,23,24)(H,25,26)/b15-11+.
What are the key properties of 3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
3-[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 3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5286533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).