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

C20H11Cl2NO3 — CID 3354345

IUPAC2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
SMILESN#CC(=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1ccccc1Cl
InChIInChI=1S/C20H11Cl2NO3/c21-17-4-2-1-3-15(17)13(11-23)9-14-6-8-19(26-14)12-5-7-18(22)16(10-12)20(24)25/h1-10H,(H,24,25)
InChIKeyZUQBHMVHQOWVOD-UHFFFAOYSA-N
MW384.22 g/mol
LogP6.02
Rot. Bonds4

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

2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid (PubChem CID 3354345) has the molecular formula C20H11Cl2NO3 and a molecular weight of 384.22 g/mol. Its IUPAC name is 2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
PubChem CID3354345
Molecular FormulaC20H11Cl2NO3
Molecular Weight384.22 g/mol
Exact Mass383.01
IUPAC Name2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
SMILESN#CC(=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1ccccc1Cl
InChIInChI=1S/C20H11Cl2NO3/c21-17-4-2-1-3-15(17)13(11-23)9-14-6-8-19(26-14)12-5-7-18(22)16(10-12)20(24)25/h1-10H,(H,24,25)
InChIKeyZUQBHMVHQOWVOD-UHFFFAOYSA-N
XLogP6.02
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.22
LogP ≤ 56.02
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

3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 926440
2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid
CID 126377500
2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 21234250
2-chloro-5-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
CID 3385132
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]benzoic acid
CID 51667245
2-chloro-5-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 94846046
2-[[(E)-3-[5-(4-carboxyphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid;2-chloro-5-[5-[(Z)-2-cyano-2-(3H-indol-2-yl)ethenyl]furan-2-yl]benzoic acid
CID 159473482
2-(2,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 4710166
2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269164
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1356049
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800300
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
CID 51057512

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid (CID 3354345) is 2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid is N#CC(=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The InChIKey is ZUQBHMVHQOWVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2NO3/c21-17-4-2-1-3-15(17)13(11-23)9-14-6-8-19(26-14)12-5-7-18(22)16(10-12)20(24)25/h1-10H,(H,24,25).
What are the key properties of 2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid has a molecular weight of 384.22 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3354345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).