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

C28H26N2O5S — CID 126077606

IUPAC[4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H26N2O5S/c1-4-9-22-16-21(17-23(19-29)28(31)30-24-10-7-6-8-11-24)18-26(34-5-2)27(22)35-36(32,33)25-14-12-20(3)13-15-25/h4,6-8,10-18H,1,5,9H2,2-3H3,(H,30,31)/b23-17+
InChIKeyGBTLNQYFEXENEE-HAVVHWLPSA-N
MW502.59 g/mol
LogP5.44
Rot. Bonds10

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

[4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (PubChem CID 126077606) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is [4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
PubChem CID126077606
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name[4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H26N2O5S/c1-4-9-22-16-21(17-23(19-29)28(31)30-24-10-7-6-8-11-24)18-26(34-5-2)27(22)35-36(32,33)25-14-12-20(3)13-15-25/h4,6-8,10-18H,1,5,9H2,2-3H3,(H,30,31)/b23-17+
InChIKeyGBTLNQYFEXENEE-HAVVHWLPSA-N
XLogP5.44
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate
CID 126073820
[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126077818
[4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126069281
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-phenylprop-2-enamide
CID 126085319
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126082494
(E)-2-cyano-3-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126075081
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073079
2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
CID 126079535
(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
methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126072203

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (CID 126077606) is [4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate is C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The InChIKey is GBTLNQYFEXENEE-HAVVHWLPSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-4-9-22-16-21(17-23(19-29)28(31)30-24-10-7-6-8-11-24)18-26(34-5-2)27(22)35-36(32,33)25-14-12-20(3)13-15-25/h4,6-8,10-18H,1,5,9H2,2-3H3,(H,30,31)/b23-17+.
What are the key properties of [4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
[4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate has a molecular weight of 502.59 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126077606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).