[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate

C19H24N2O4 — CID 716864

IUPAC[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
SMILESCOc1cc(/C=C(\C#N)C(=O)NC(C)C)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C19H24N2O4/c1-12(2)21-17(22)14(11-20)9-13-7-8-15(16(10-13)24-6)25-18(23)19(3,4)5/h7-10,12H,1-6H3,(H,21,22)/b14-9+
InChIKeyGGUYQJYWJPKVTM-NTEUORMPSA-N
MW344.41 g/mol
LogP3.08
Rot. Bonds5

About [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate

[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate (PubChem CID 716864) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
PubChem CID716864
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
SMILESCOc1cc(/C=C(\C#N)C(=O)NC(C)C)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C19H24N2O4/c1-12(2)21-17(22)14(11-20)9-13-7-8-15(16(10-13)24-6)25-18(23)19(3,4)5/h7-10,12H,1-6H3,(H,21,22)/b14-9+
InChIKeyGGUYQJYWJPKVTM-NTEUORMPSA-N
XLogP3.08
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.08
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate
CID 19184409
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 19182152
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate
CID 1407266
(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 19183683
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-bromophenoxy)acetate
CID 19179588
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 19179623
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzoate
CID 19182117
(E)-2-cyano-3-(4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 6034042
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 19170617
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
(Z)-2-cyano-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 124658539

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate (CID 716864) is [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate is COc1cc(/C=C(\C#N)C(=O)NC(C)C)ccc1OC(=O)C(C)(C)C.
What is the InChIKey of [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate?
The InChIKey is GGUYQJYWJPKVTM-NTEUORMPSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-12(2)21-17(22)14(11-20)9-13-7-8-15(16(10-13)24-6)25-18(23)19(3,4)5/h7-10,12H,1-6H3,(H,21,22)/b14-9+.
What are the key properties of [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate?
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate has a molecular weight of 344.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 716864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).