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

C24H26N2O4 — CID 60603985

IUPACmethyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(/C=C(/C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1C
InChIInChI=1S/C24H26N2O4/c1-14-7-15(2)22(16(3)8-14)26-24(28)20(12-25)11-19-9-17(4)23(18(5)10-19)30-13-21(27)29-6/h7-11H,13H2,1-6H3,(H,26,28)/b20-11-
InChIKeyKGIQSEXBCOFYSU-JAIQZWGSSA-N
MW406.48 g/mol
LogP4.33
Rot. Bonds6

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

methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate (PubChem CID 60603985) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate
PubChem CID60603985
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namemethyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(/C=C(/C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1C
InChIInChI=1S/C24H26N2O4/c1-14-7-15(2)22(16(3)8-14)26-24(28)20(12-25)11-19-9-17(4)23(18(5)10-19)30-13-21(27)29-6/h7-11H,13H2,1-6H3,(H,26,28)/b20-11-
InChIKeyKGIQSEXBCOFYSU-JAIQZWGSSA-N
XLogP4.33
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.33
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-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 60603792
(E)-3-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 2516603
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7788318
2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 4809621
2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 3589119
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17279964
(E)-N-(2-chloro-4,6-dimethylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19174205
4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate
CID 7967401
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 60593610
[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 2350257
(Z)-2-cyano-3-(ethylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851162
methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate
CID 3643245

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate (CID 60603985) is methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate is COC(=O)COc1c(C)cc(/C=C(/C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1C.
What is the InChIKey of methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate?
The InChIKey is KGIQSEXBCOFYSU-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-14-7-15(2)22(16(3)8-14)26-24(28)20(12-25)11-19-9-17(4)23(18(5)10-19)30-13-21(27)29-6/h7-11H,13H2,1-6H3,(H,26,28)/b20-11-.
What are the key properties of methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate?
methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate has a molecular weight of 406.48 g/mol, XLogP of 4.33, 6 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-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate is sourced from PubChem (CID 60603985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).