2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid

C20H11ClINO3 — CID 126377500

IUPAC2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1ccc(I)cc1
InChIInChI=1S/C20H11ClINO3/c21-18-7-3-13(10-17(18)20(24)25)19-8-6-16(26-19)9-14(11-23)12-1-4-15(22)5-2-12/h1-10H,(H,24,25)/b14-9-
InChIKeyPMTWEQFISFPAFX-ZROIWOOFSA-N
MW475.67 g/mol
LogP5.97
Rot. Bonds4

About 2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid (PubChem CID 126377500) has the molecular formula C20H11ClINO3 and a molecular weight of 475.67 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid
PubChem CID126377500
Molecular FormulaC20H11ClINO3
Molecular Weight475.67 g/mol
Exact Mass474.95
IUPAC Name2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1ccc(I)cc1
InChIInChI=1S/C20H11ClINO3/c21-18-7-3-13(10-17(18)20(24)25)19-8-6-16(26-19)9-14(11-23)12-1-4-15(22)5-2-12/h1-10H,(H,24,25)/b14-9-
InChIKeyPMTWEQFISFPAFX-ZROIWOOFSA-N
XLogP5.97
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126374267
2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 3354345
2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 21234250
2-(4-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2867146
2-chloro-5-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
CID 3385132
3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 926440
4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
CID 126223440
4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
CID 4306604
3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 2951942
2-chloro-5-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 94846046
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-(4-chlorophenyl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 5168069

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid (CID 126377500) is 2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid is N#C/C(=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1ccc(I)cc1.
What is the InChIKey of 2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid?
The InChIKey is PMTWEQFISFPAFX-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H11ClINO3/c21-18-7-3-13(10-17(18)20(24)25)19-8-6-16(26-19)9-14(11-23)12-1-4-15(22)5-2-12/h1-10H,(H,24,25)/b14-9-.
What are the key properties of 2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid has a molecular weight of 475.67 g/mol, XLogP of 5.97, 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-[(E)-2-cyano-2-(4-iodophenyl)ethenyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126377500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).