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

C21H25N3O9 — CID 25008543

IUPACethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate
SMILESCCOC(=O)CC(C)OC(=O)Oc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc([N+](=O)[O-])c1O
InChIInChI=1S/C21H25N3O9/c1-5-23(6-2)20(27)15(12-22)9-14-10-16(24(29)30)19(26)17(11-14)33-21(28)32-13(4)8-18(25)31-7-3/h9-11,13,26H,5-8H2,1-4H3/b15-9+
InChIKeyZWMWXDPWENOBRO-OQLLNIDSSA-N
MW463.44 g/mol
LogP2.93
Rot. Bonds10

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

ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate (PubChem CID 25008543) has the molecular formula C21H25N3O9 and a molecular weight of 463.44 g/mol. Its IUPAC name is ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate.

Molecular Properties

Compound Nameethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate
PubChem CID25008543
Molecular FormulaC21H25N3O9
Molecular Weight463.44 g/mol
Exact Mass463.16
IUPAC Nameethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate
SMILESCCOC(=O)CC(C)OC(=O)Oc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc([N+](=O)[O-])c1O
InChIInChI=1S/C21H25N3O9/c1-5-23(6-2)20(27)15(12-22)9-14-10-16(24(29)30)19(26)17(11-14)33-21(28)32-13(4)8-18(25)31-7-3/h9-11,13,26H,5-8H2,1-4H3/b15-9+
InChIKeyZWMWXDPWENOBRO-OQLLNIDSSA-N
XLogP2.93
TPSA169.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-amino-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]carbonyloxybutanoate
CID 143593414
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
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568
[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
[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate
CID 59720271

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate?
The IUPAC name of ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate (CID 25008543) is ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate.
What is the SMILES notation for ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate?
The canonical SMILES for ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate is CCOC(=O)CC(C)OC(=O)Oc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc([N+](=O)[O-])c1O.
What is the InChIKey of ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate?
The InChIKey is ZWMWXDPWENOBRO-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H25N3O9/c1-5-23(6-2)20(27)15(12-22)9-14-10-16(24(29)30)19(26)17(11-14)33-21(28)32-13(4)8-18(25)31-7-3/h9-11,13,26H,5-8H2,1-4H3/b15-9+.
What are the key properties of ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate?
ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate has a molecular weight of 463.44 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate is sourced from PubChem (CID 25008543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).