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

C20H11ClN2O5 — CID 4686867

IUPAC4-chloro-3-[5-[2-cyano-2-(3-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
SMILESN#CC(=Cc1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H11ClN2O5/c21-18-6-4-13(20(24)25)10-17(18)19-7-5-16(28-19)9-14(11-22)12-2-1-3-15(8-12)23(26)27/h1-10H,(H,24,25)
InChIKeyPHLOSYRYJYZDAH-UHFFFAOYSA-N
MW394.77 g/mol
LogP5.27
Rot. Bonds5

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

4-chloro-3-[5-[2-cyano-2-(3-nitrophenyl)ethenyl]furan-2-yl]benzoic acid (PubChem CID 4686867) has the molecular formula C20H11ClN2O5 and a molecular weight of 394.77 g/mol. Its IUPAC name is 4-chloro-3-[5-[2-cyano-2-(3-nitrophenyl)ethenyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[2-cyano-2-(3-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
PubChem CID4686867
Molecular FormulaC20H11ClN2O5
Molecular Weight394.77 g/mol
Exact Mass394.04
IUPAC Name4-chloro-3-[5-[2-cyano-2-(3-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
SMILESN#CC(=Cc1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H11ClN2O5/c21-18-6-4-13(20(24)25)10-17(18)19-7-5-16(28-19)9-14(11-22)12-2-1-3-15(8-12)23(26)27/h1-10H,(H,24,25)
InChIKeyPHLOSYRYJYZDAH-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[2-cyano-2-(3-nitrophenyl)ethenyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[2-cyano-2-(3-nitrophenyl)ethenyl]furan-2-yl]benzoic acid (CID 4686867) is 4-chloro-3-[5-[2-cyano-2-(3-nitrophenyl)ethenyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[2-cyano-2-(3-nitrophenyl)ethenyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[2-cyano-2-(3-nitrophenyl)ethenyl]furan-2-yl]benzoic acid is N#CC(=Cc1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-[5-[2-cyano-2-(3-nitrophenyl)ethenyl]furan-2-yl]benzoic acid?
The InChIKey is PHLOSYRYJYZDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN2O5/c21-18-6-4-13(20(24)25)10-17(18)19-7-5-16(28-19)9-14(11-22)12-2-1-3-15(8-12)23(26)27/h1-10H,(H,24,25).
What are the key properties of 4-chloro-3-[5-[2-cyano-2-(3-nitrophenyl)ethenyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[2-cyano-2-(3-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-[2-cyano-2-(3-nitrophenyl)ethenyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 4686867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).