ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate

C19H24N2O5 — CID 6244063

IUPACethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C(\C#N)C(=O)NC(C)C)cc1OCC
InChIInChI=1S/C19H24N2O5/c1-5-24-17-10-14(9-15(11-20)19(23)21-13(3)4)7-8-16(17)26-12-18(22)25-6-2/h7-10,13H,5-6,12H2,1-4H3,(H,21,23)/b15-9+
InChIKeyXDBZYGIFFONWIP-OQLLNIDSSA-N
MW360.41 g/mol
LogP2.46
Rot. Bonds9

About ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate

ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate (PubChem CID 6244063) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate
PubChem CID6244063
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Nameethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C(\C#N)C(=O)NC(C)C)cc1OCC
InChIInChI=1S/C19H24N2O5/c1-5-24-17-10-14(9-15(11-20)19(23)21-13(3)4)7-8-16(17)26-12-18(22)25-6-2/h7-10,13H,5-6,12H2,1-4H3,(H,21,23)/b15-9+
InChIKeyXDBZYGIFFONWIP-OQLLNIDSSA-N
XLogP2.46
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate with MolForge

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Related Compounds

(E)-2-cyano-3-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-N-propan-2-ylprop-2-enamide
CID 7970465
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 3585624
ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 7452826
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 17278171
2-cyano-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 3816845
(Z)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126390939
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 19183683
ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate
CID 3148485
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 19175082
[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
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate (CID 6244063) is ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate is CCOC(=O)COc1ccc(/C=C(\C#N)C(=O)NC(C)C)cc1OCC.
What is the InChIKey of ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate?
The InChIKey is XDBZYGIFFONWIP-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-5-24-17-10-14(9-15(11-20)19(23)21-13(3)4)7-8-16(17)26-12-18(22)25-6-2/h7-10,13H,5-6,12H2,1-4H3,(H,21,23)/b15-9+.
What are the key properties of ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate?
ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate has a molecular weight of 360.41 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 6244063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).