ethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate

C21H27N3O7 — CID 143593414

IUPACethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate
SMILESCCOC(=O)CC(C)OC(=O)Oc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc(N)c1O
InChIInChI=1S/C21H27N3O7/c1-5-24(6-2)20(27)15(12-22)9-14-10-16(23)19(26)17(11-14)31-21(28)30-13(4)8-18(25)29-7-3/h9-11,13,26H,5-8,23H2,1-4H3/b15-9+
InChIKeyBGMZDBJICSHSJK-OQLLNIDSSA-N
MW433.46 g/mol
LogP2.61
Rot. Bonds9

About ethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate

ethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate (PubChem CID 143593414) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is ethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate
PubChem CID143593414
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Nameethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate
SMILESCCOC(=O)CC(C)OC(=O)Oc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc(N)c1O
InChIInChI=1S/C21H27N3O7/c1-5-24(6-2)20(27)15(12-22)9-14-10-16(23)19(26)17(11-14)31-21(28)30-13(4)8-18(25)29-7-3/h9-11,13,26H,5-8,23H2,1-4H3/b15-9+
InChIKeyBGMZDBJICSHSJK-OQLLNIDSSA-N
XLogP2.61
TPSA152.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate
CID 25008543
dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate
CID 59720284
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hexan-3-yl carbonate
CID 69404961
2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid
CID 69248923
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] 2-methylpentyl carbonate
CID 69406112
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate
CID 91131695
[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate
CID 143593409
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate
CID 171370562
[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate
CID 59720241
[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate
CID 25008883
octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate
CID 69249538
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate?
The IUPAC name of ethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate (CID 143593414) is ethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate.
What is the SMILES notation for ethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate?
The canonical SMILES for ethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate is CCOC(=O)CC(C)OC(=O)Oc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc(N)c1O.
What is the InChIKey of ethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate?
The InChIKey is BGMZDBJICSHSJK-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-5-24(6-2)20(27)15(12-22)9-14-10-16(23)19(26)17(11-14)31-21(28)30-13(4)8-18(25)29-7-3/h9-11,13,26H,5-8,23H2,1-4H3/b15-9+.
What are the key properties of ethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate?
ethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate has a molecular weight of 433.46 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate is sourced from PubChem (CID 143593414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).