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

C18H22N2O4 — CID 19184409

IUPAC[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate
SMILESCCCC(=O)Oc1ccc(/C=C(\C#N)C(=O)NC(C)C)cc1OC
InChIInChI=1S/C18H22N2O4/c1-5-6-17(21)24-15-8-7-13(10-16(15)23-4)9-14(11-19)18(22)20-12(2)3/h7-10,12H,5-6H2,1-4H3,(H,20,22)/b14-9+
InChIKeyWGDRNQOTDBGZIE-NTEUORMPSA-N
MW330.38 g/mol
LogP2.83
Rot. Bonds7

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

[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate (PubChem CID 19184409) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate
PubChem CID19184409
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate
SMILESCCCC(=O)Oc1ccc(/C=C(\C#N)C(=O)NC(C)C)cc1OC
InChIInChI=1S/C18H22N2O4/c1-5-6-17(21)24-15-8-7-13(10-16(15)23-4)9-14(11-19)18(22)20-12(2)3/h7-10,12H,5-6H2,1-4H3,(H,20,22)/b14-9+
InChIKeyWGDRNQOTDBGZIE-NTEUORMPSA-N
XLogP2.83
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.83
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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Launch Full Analysis

Related Compounds

(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] 2,2-dimethylpropanoate
CID 716864
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-bromophenoxy)acetate
CID 19179588
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate
CID 1407266
[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] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 19179623
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414
2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 90822008
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzoate
CID 19182117
ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate
CID 6244063
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7763529

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate?
The IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate (CID 19184409) is [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate?
The canonical SMILES for [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate is CCCC(=O)Oc1ccc(/C=C(\C#N)C(=O)NC(C)C)cc1OC.
What is the InChIKey of [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate?
The InChIKey is WGDRNQOTDBGZIE-NTEUORMPSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-5-6-17(21)24-15-8-7-13(10-16(15)23-4)9-14(11-19)18(22)20-12(2)3/h7-10,12H,5-6H2,1-4H3,(H,20,22)/b14-9+.
What are the key properties of [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate?
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate has a molecular weight of 330.38 g/mol, XLogP of 2.83, 7 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] butanoate is sourced from PubChem (CID 19184409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).