4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid

C23H14Cl2N2O5 — CID 2984062

IUPAC4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid
SMILESN#CC(=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H14Cl2N2O5/c24-20-10-15(9-18(12-26)16-3-5-17(6-4-16)23(28)29)11-21(25)22(20)32-13-14-1-7-19(8-2-14)27(30)31/h1-11H,13H2,(H,28,29)
InChIKeySGGNDGLADNWLKG-UHFFFAOYSA-N
MW469.28 g/mol
LogP6.24
Rot. Bonds7

About 4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid

4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 2984062) has the molecular formula C23H14Cl2N2O5 and a molecular weight of 469.28 g/mol. Its IUPAC name is 4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid
PubChem CID2984062
Molecular FormulaC23H14Cl2N2O5
Molecular Weight469.28 g/mol
Exact Mass468.03
IUPAC Name4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid
SMILESN#CC(=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H14Cl2N2O5/c24-20-10-15(9-18(12-26)16-3-5-17(6-4-16)23(28)29)11-21(25)22(20)32-13-14-1-7-19(8-2-14)27(30)31/h1-11H,13H2,(H,28,29)
InChIKeySGGNDGLADNWLKG-UHFFFAOYSA-N
XLogP6.24
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.28
LogP ≤ 56.24
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051790
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957
(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207224
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207195
(Z)-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126049120
(E)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207380
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126061462
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126397910
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 2202748
(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126052125
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 124553796
(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051431

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid (CID 2984062) is 4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid is N#CC(=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid?
The InChIKey is SGGNDGLADNWLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2O5/c24-20-10-15(9-18(12-26)16-3-5-17(6-4-16)23(28)29)11-21(25)22(20)32-13-14-1-7-19(8-2-14)27(30)31/h1-11H,13H2,(H,28,29).
What are the key properties of 4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid?
4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 469.28 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 2984062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).