methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate

C23H24N2O4 — CID 60603792

IUPACmethyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(/C=C(/C#N)C(=O)NCCc2ccccc2)cc1C
InChIInChI=1S/C23H24N2O4/c1-16-11-19(12-17(2)22(16)29-15-21(26)28-3)13-20(14-24)23(27)25-10-9-18-7-5-4-6-8-18/h4-8,11-13H,9-10,15H2,1-3H3,(H,25,27)/b20-13-
InChIKeyWNOAAVSSMIIPSM-MOSHPQCFSA-N
MW392.46 g/mol
LogP3.12
Rot. Bonds8

About methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate

methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate (PubChem CID 60603792) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate
PubChem CID60603792
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namemethyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(/C=C(/C#N)C(=O)NCCc2ccccc2)cc1C
InChIInChI=1S/C23H24N2O4/c1-16-11-19(12-17(2)22(16)29-15-21(26)28-3)13-20(14-24)23(27)25-10-9-18-7-5-4-6-8-18/h4-8,11-13H,9-10,15H2,1-3H3,(H,25,27)/b20-13-
InChIKeyWNOAAVSSMIIPSM-MOSHPQCFSA-N
XLogP3.12
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.12
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 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate
CID 126247112
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 60603985
methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate
CID 2892674
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 30831570
(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183866
(Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide
CID 19183896
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 5224430
(Z)-2-cyano-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 2382177
(E)-2-cyano-3-(3-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 773363
(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864
2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 3943808

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate (CID 60603792) is methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate is COC(=O)COc1c(C)cc(/C=C(/C#N)C(=O)NCCc2ccccc2)cc1C.
What is the InChIKey of methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate?
The InChIKey is WNOAAVSSMIIPSM-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-16-11-19(12-17(2)22(16)29-15-21(26)28-3)13-20(14-24)23(27)25-10-9-18-7-5-4-6-8-18/h4-8,11-13H,9-10,15H2,1-3H3,(H,25,27)/b20-13-.
What are the key properties of methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate?
methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate has a molecular weight of 392.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate is sourced from PubChem (CID 60603792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).