4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid

C20H11ClN2O5 — CID 4306604

IUPAC4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
SMILESN#CC(=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H11ClN2O5/c21-18-7-5-15(23(26)27)10-17(18)19-8-6-16(28-19)9-14(11-22)12-1-3-13(4-2-12)20(24)25/h1-10H,(H,24,25)
InChIKeyIBXJKIZKKKZUHO-UHFFFAOYSA-N
MW394.77 g/mol
LogP5.27
Rot. Bonds5

About 4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid

4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid (PubChem CID 4306604) has the molecular formula C20H11ClN2O5 and a molecular weight of 394.77 g/mol. Its IUPAC name is 4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
PubChem CID4306604
Molecular FormulaC20H11ClN2O5
Molecular Weight394.77 g/mol
Exact Mass394.04
IUPAC Name4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
SMILESN#CC(=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H11ClN2O5/c21-18-7-5-15(23(26)27)10-17(18)19-8-6-16(28-19)9-14(11-22)12-1-3-13(4-2-12)20(24)25/h1-10H,(H,24,25)
InChIKeyIBXJKIZKKKZUHO-UHFFFAOYSA-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-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
CID 126223440
(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126218861
(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787
(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7263320
2-(4-chlorophenyl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 5168069
2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2978223
2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2951729
2-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3704591
3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964036
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126375951
(Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2213374
5-(2-chloro-5-nitrophenyl)furan-2-carboxylic acid
CID 960728

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid?
The IUPAC name of 4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid (CID 4306604) is 4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid.
What is the SMILES notation for 4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid?
The canonical SMILES for 4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid is N#CC(=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid?
The InChIKey is IBXJKIZKKKZUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN2O5/c21-18-7-5-15(23(26)27)10-17(18)19-8-6-16(28-19)9-14(11-22)12-1-3-13(4-2-12)20(24)25/h1-10H,(H,24,25).
What are the key properties of 4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid?
4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]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-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid is sourced from PubChem (CID 4306604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).