[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate

C24H17ClFIN2O5S — CID 126071073

IUPAC[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClFIN2O5S/c1-2-33-22-13-15(11-16(14-28)24(30)29-19-7-5-18(26)6-8-19)12-21(27)23(22)34-35(31,32)20-9-3-17(25)4-10-20/h3-13H,2H2,1H3,(H,29,30)/b16-11+
InChIKeyFHFONERJADGGJR-LFIBNONCSA-N
MW626.83 g/mol
LogP5.80
Rot. Bonds8

About [4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate

[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate (PubChem CID 126071073) has the molecular formula C24H17ClFIN2O5S and a molecular weight of 626.83 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate
PubChem CID126071073
Molecular FormulaC24H17ClFIN2O5S
Molecular Weight626.83 g/mol
Exact Mass625.96
IUPAC Name[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClFIN2O5S/c1-2-33-22-13-15(11-16(14-28)24(30)29-19-7-5-18(26)6-8-19)12-21(27)23(22)34-35(31,32)20-9-3-17(25)4-10-20/h3-13H,2H2,1H3,(H,29,30)/b16-11+
InChIKeyFHFONERJADGGJR-LFIBNONCSA-N
XLogP5.80
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.83
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]prop-2-enamide
CID 126370412
[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126081327
[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126072402
(E)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126228928
(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126370868
[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 3764080
[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126077506
(Z)-2-cyano-3-(3,4-diethoxy-5-iodophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 75409075
2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 3137883
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126095815
N-(4-acetamidophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 5097863
[2-chloro-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126073651

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate (CID 126071073) is [4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate?
The InChIKey is FHFONERJADGGJR-LFIBNONCSA-N. The full InChI is InChI=1S/C24H17ClFIN2O5S/c1-2-33-22-13-15(11-16(14-28)24(30)29-19-7-5-18(26)6-8-19)12-21(27)23(22)34-35(31,32)20-9-3-17(25)4-10-20/h3-13H,2H2,1H3,(H,29,30)/b16-11+.
What are the key properties of [4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate?
[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate has a molecular weight of 626.83 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126071073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).