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

C28H26N2O6S — CID 126073820

IUPAC[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)cc(OCC)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H26N2O6S/c1-4-9-21-16-20(17-22(19-29)28(31)30-23-12-14-24(34-3)15-13-23)18-26(35-5-2)27(21)36-37(32,33)25-10-7-6-8-11-25/h4,6-8,10-18H,1,5,9H2,2-3H3,(H,30,31)/b22-17+
InChIKeyQVEPKLKHLDKXRE-OQKWZONESA-N
MW518.59 g/mol
LogP5.14
Rot. Bonds11

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

[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate (PubChem CID 126073820) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate
PubChem CID126073820
Molecular FormulaC28H26N2O6S
Molecular Weight518.59 g/mol
Exact Mass518.15
IUPAC Name[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)cc(OCC)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C28H26N2O6S/c1-4-9-21-16-20(17-22(19-29)28(31)30-23-12-14-24(34-3)15-13-23)18-26(35-5-2)27(21)36-37(32,33)25-10-7-6-8-11-25/h4,6-8,10-18H,1,5,9H2,2-3H3,(H,30,31)/b22-17+
InChIKeyQVEPKLKHLDKXRE-OQKWZONESA-N
XLogP5.14
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 55.14
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'}

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Related Compounds

[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126078497
[4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126077606
(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-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126072402
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126077174
methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126072203
[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126077818
[2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126074075
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073079
4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126081107
methyl 4-[[(E)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enoyl]amino]benzoate
CID 126079548
(E)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126080702

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] benzenesulfonate?
The IUPAC name of [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate (CID 126073820) is [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate?
The canonical SMILES for [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate is C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)cc(OCC)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate?
The InChIKey is QVEPKLKHLDKXRE-OQKWZONESA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-4-9-21-16-20(17-22(19-29)28(31)30-23-12-14-24(34-3)15-13-23)18-26(35-5-2)27(21)36-37(32,33)25-10-7-6-8-11-25/h4,6-8,10-18H,1,5,9H2,2-3H3,(H,30,31)/b22-17+.
What are the key properties of [4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate?
[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate has a molecular weight of 518.59 g/mol, XLogP of 5.14, 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] benzenesulfonate is sourced from PubChem (CID 126073820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).