[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate

C29H28N2O6S — CID 126078497

IUPAC[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H28N2O6S/c1-5-7-22-16-21(17-23(19-30)29(32)31-24-10-12-25(35-4)13-11-24)18-27(36-6-2)28(22)37-38(33,34)26-14-8-20(3)9-15-26/h5,8-18H,1,6-7H2,2-4H3,(H,31,32)/b23-17+
InChIKeyIHPSMROVZUFGTD-HAVVHWLPSA-N
MW532.62 g/mol
LogP5.44
Rot. Bonds11

About [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate

[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (PubChem CID 126078497) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
PubChem CID126078497
Molecular FormulaC29H28N2O6S
Molecular Weight532.62 g/mol
Exact Mass532.17
IUPAC Name[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H28N2O6S/c1-5-7-22-16-21(17-23(19-30)29(32)31-24-10-12-25(35-4)13-11-24)18-27(36-6-2)28(22)37-38(33,34)26-14-8-20(3)9-15-26/h5,8-18H,1,6-7H2,2-4H3,(H,31,32)/b23-17+
InChIKeyIHPSMROVZUFGTD-HAVVHWLPSA-N
XLogP5.44
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate 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

[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate
CID 126073820
[4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126077606
[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126077818
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126077174
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126076871
[4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126069281
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073079
(E)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126080702
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94848872
(E)-2-cyano-3-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126075081
[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126081327
4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126081107

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (CID 126078497) is [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate is C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The InChIKey is IHPSMROVZUFGTD-HAVVHWLPSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-5-7-22-16-21(17-23(19-30)29(32)31-24-10-12-25(35-4)13-11-24)18-27(36-6-2)28(22)37-38(33,34)26-14-8-20(3)9-15-26/h5,8-18H,1,6-7H2,2-4H3,(H,31,32)/b23-17+.
What are the key properties of [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate has a molecular weight of 532.62 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126078497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).