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

C27H23N3O7S — CID 126069281

IUPAC[4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H23N3O7S/c1-4-6-20-13-19(14-21(17-28)27(31)29-22-7-5-8-23(16-22)30(32)33)15-25(36-3)26(20)37-38(34,35)24-11-9-18(2)10-12-24/h4-5,7-16H,1,6H2,2-3H3,(H,29,31)/b21-14+
InChIKeyCMOGVNNHDFYXQR-KGENOOAVSA-N
MW533.56 g/mol
LogP4.95
Rot. Bonds10

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

[4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (PubChem CID 126069281) has the molecular formula C27H23N3O7S and a molecular weight of 533.56 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
PubChem CID126069281
Molecular FormulaC27H23N3O7S
Molecular Weight533.56 g/mol
Exact Mass533.13
IUPAC Name[4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H23N3O7S/c1-4-6-20-13-19(14-21(17-28)27(31)29-22-7-5-8-23(16-22)30(32)33)15-25(36-3)26(20)37-38(34,35)24-11-9-18(2)10-12-24/h4-5,7-16H,1,6H2,2-3H3,(H,29,31)/b21-14+
InChIKeyCMOGVNNHDFYXQR-KGENOOAVSA-N
XLogP4.95
TPSA148.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 126077664
[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-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 124526259
[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-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126078497
(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1274762
(E)-2-cyano-3-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126075081
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
[4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenyl] benzenesulfonate
CID 126073820
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 5039681
(E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126073560

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate (CID 126069281) is [4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate is C=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The InChIKey is CMOGVNNHDFYXQR-KGENOOAVSA-N. The full InChI is InChI=1S/C27H23N3O7S/c1-4-6-20-13-19(14-21(17-28)27(31)29-22-7-5-8-23(16-22)30(32)33)15-25(36-3)26(20)37-38(34,35)24-11-9-18(2)10-12-24/h4-5,7-16H,1,6H2,2-3H3,(H,29,31)/b21-14+.
What are the key properties of [4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate?
[4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate has a molecular weight of 533.56 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126069281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).