4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid

C20H18ClNO4 — CID 2240961

IUPAC4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid
SMILESCCOc1cc(/C=C(\C#N)c2ccc(C(=O)O)cc2)cc(Cl)c1OCC
InChIInChI=1S/C20H18ClNO4/c1-3-25-18-11-13(10-17(21)19(18)26-4-2)9-16(12-22)14-5-7-15(8-6-14)20(23)24/h5-11H,3-4H2,1-2H3,(H,23,24)/b16-9+
InChIKeyLRJUOTUMRBWBDY-CXUHLZMHSA-N
MW371.82 g/mol
LogP4.90
Rot. Bonds7

About 4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid

4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid (PubChem CID 2240961) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid
PubChem CID2240961
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid
SMILESCCOc1cc(/C=C(\C#N)c2ccc(C(=O)O)cc2)cc(Cl)c1OCC
InChIInChI=1S/C20H18ClNO4/c1-3-25-18-11-13(10-17(21)19(18)26-4-2)9-16(12-22)14-5-7-15(8-6-14)20(23)24/h5-11H,3-4H2,1-2H3,(H,23,24)/b16-9+
InChIKeyLRJUOTUMRBWBDY-CXUHLZMHSA-N
XLogP4.90
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]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-chloro-4,5-diethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2203509
(E)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954977
2-[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-ethoxyphenoxy]acetic acid
CID 1291084
(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375172
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 2202748
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 124553796
2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 21375425
2-[2-chloro-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 124652556
2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 21375424
(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-methylphenyl)prop-2-enenitrile
CID 21375174
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile
CID 126378272

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid?
The IUPAC name of 4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid (CID 2240961) is 4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid?
The canonical SMILES for 4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid is CCOc1cc(/C=C(\C#N)c2ccc(C(=O)O)cc2)cc(Cl)c1OCC.
What is the InChIKey of 4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid?
The InChIKey is LRJUOTUMRBWBDY-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-3-25-18-11-13(10-17(21)19(18)26-4-2)9-16(12-22)14-5-7-15(8-6-14)20(23)24/h5-11H,3-4H2,1-2H3,(H,23,24)/b16-9+.
What are the key properties of 4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid?
4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid has a molecular weight of 371.82 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid is sourced from PubChem (CID 2240961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).