4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid

C20H11ClN2O5 — CID 126223440

IUPAC4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H11ClN2O5/c21-18-7-3-13(20(24)25)10-17(18)19-8-6-16(28-19)9-14(11-22)12-1-4-15(5-2-12)23(26)27/h1-10H,(H,24,25)/b14-9-
InChIKeyOHTQWDOZXNDGNB-ZROIWOOFSA-N
MW394.77 g/mol
LogP5.27
Rot. Bonds5

About 4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid (PubChem CID 126223440) has the molecular formula C20H11ClN2O5 and a molecular weight of 394.77 g/mol. Its IUPAC name is 4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
PubChem CID126223440
Molecular FormulaC20H11ClN2O5
Molecular Weight394.77 g/mol
Exact Mass394.04
IUPAC Name4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H11ClN2O5/c21-18-7-3-13(20(24)25)10-17(18)19-8-6-16(28-19)9-14(11-22)12-1-4-15(5-2-12)23(26)27/h1-10H,(H,24,25)/b14-9-
InChIKeyOHTQWDOZXNDGNB-ZROIWOOFSA-N
XLogP5.27
TPSA117.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.77
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
CID 4306604
(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126218861
(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7263320
2-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3704591
2-(4-chlorophenyl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 5168069
(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126352290
2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2951729
(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787
4-[(Z)-1-cyano-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967469
4-chloro-3-[5-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoic acid
CID 3968759
3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964036
2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2978223

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid (CID 126223440) is 4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid is N#C/C(=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid?
The InChIKey is OHTQWDOZXNDGNB-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H11ClN2O5/c21-18-7-3-13(20(24)25)10-17(18)19-8-6-16(28-19)9-14(11-22)12-1-4-15(5-2-12)23(26)27/h1-10H,(H,24,25)/b14-9-.
What are the key properties of 4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid has a molecular weight of 394.77 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126223440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).