3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid

C20H12ClNO3 — CID 926440

IUPAC3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
SMILESN#CC(=Cc1ccc(-c2cccc(C(=O)O)c2)o1)c1ccccc1Cl
InChIInChI=1S/C20H12ClNO3/c21-18-7-2-1-6-17(18)15(12-22)11-16-8-9-19(25-16)13-4-3-5-14(10-13)20(23)24/h1-11H,(H,23,24)
InChIKeyWTTLLBSIJRMBJT-UHFFFAOYSA-N
MW349.77 g/mol
LogP5.36
Rot. Bonds4

About 3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid

3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid (PubChem CID 926440) has the molecular formula C20H12ClNO3 and a molecular weight of 349.77 g/mol. Its IUPAC name is 3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
PubChem CID926440
Molecular FormulaC20H12ClNO3
Molecular Weight349.77 g/mol
Exact Mass349.05
IUPAC Name3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
SMILESN#CC(=Cc1ccc(-c2cccc(C(=O)O)c2)o1)c1ccccc1Cl
InChIInChI=1S/C20H12ClNO3/c21-18-7-2-1-6-17(18)15(12-22)11-16-8-9-19(25-16)13-4-3-5-14(10-13)20(23)24/h1-11H,(H,23,24)
InChIKeyWTTLLBSIJRMBJT-UHFFFAOYSA-N
XLogP5.36
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.77
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 3354345
3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 5286533
2-(2,4-dichlorophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enenitrile
CID 3444138
2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid
CID 126377500
(Z)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 726351
3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 2922185
3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964036
4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
CID 126223440
2-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3704591
3-[5-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 7270395
3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1491468
3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135399275

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid (CID 926440) is 3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid is N#CC(=Cc1ccc(-c2cccc(C(=O)O)c2)o1)c1ccccc1Cl.
What is the InChIKey of 3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The InChIKey is WTTLLBSIJRMBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClNO3/c21-18-7-2-1-6-17(18)15(12-22)11-16-8-9-19(25-16)13-4-3-5-14(10-13)20(23)24/h1-11H,(H,23,24).
What are the key properties of 3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid has a molecular weight of 349.77 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 926440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).