methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate

C27H24N2O4 — CID 2436617

IUPACmethyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C27H24N2O4/c1-18-8-13-24(19(2)14-18)29-26(30)23(16-28)15-22-6-4-5-7-25(22)33-17-20-9-11-21(12-10-20)27(31)32-3/h4-15H,17H2,1-3H3,(H,29,30)/b23-15+
InChIKeyBCYXHQYLOIICSX-HZHRSRAPSA-N
MW440.50 g/mol
LogP5.21
Rot. Bonds7

About methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate

methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (PubChem CID 2436617) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
PubChem CID2436617
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Namemethyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C27H24N2O4/c1-18-8-13-24(19(2)14-18)29-26(30)23(16-28)15-22-6-4-5-7-25(22)33-17-20-9-11-21(12-10-20)27(31)32-3/h4-15H,17H2,1-3H3,(H,29,30)/b23-15+
InChIKeyBCYXHQYLOIICSX-HZHRSRAPSA-N
XLogP5.21
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 2697363
methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate
CID 2697381
methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 18230155
(E)-2-cyano-3-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126069619
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126054711
(E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 124541094
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 7912054
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126259892
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 7969019
2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 171156894
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 124541092
(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19229123

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (CID 2436617) is methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)cc1.
What is the InChIKey of methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The InChIKey is BCYXHQYLOIICSX-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-18-8-13-24(19(2)14-18)29-26(30)23(16-28)15-22-6-4-5-7-25(22)33-17-20-9-11-21(12-10-20)27(31)32-3/h4-15H,17H2,1-3H3,(H,29,30)/b23-15+.
What are the key properties of methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate has a molecular weight of 440.50 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 2436617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).