ethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate

C15H16FN3O5 — CID 143480080

IUPACethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/N/C(=C/c1ccc([N+](=O)[O-])c(F)c1)C(N)=O
InChIInChI=1S/C15H16FN3O5/c1-3-24-15(21)9(2)8-18-12(14(17)20)7-10-4-5-13(19(22)23)11(16)6-10/h4-8,18H,3H2,1-2H3,(H2,17,20)/b9-8+,12-7+
InChIKeyOLGRIXCJCMZWBG-RUQWLHCNSA-N
MW337.31 g/mol
LogP1.62
Rot. Bonds7

About ethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate

ethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate (PubChem CID 143480080) has the molecular formula C15H16FN3O5 and a molecular weight of 337.31 g/mol. Its IUPAC name is ethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate
PubChem CID143480080
Molecular FormulaC15H16FN3O5
Molecular Weight337.31 g/mol
Exact Mass337.11
IUPAC Nameethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/N/C(=C/c1ccc([N+](=O)[O-])c(F)c1)C(N)=O
InChIInChI=1S/C15H16FN3O5/c1-3-24-15(21)9(2)8-18-12(14(17)20)7-10-4-5-13(19(22)23)11(16)6-10/h4-8,18H,3H2,1-2H3,(H2,17,20)/b9-8+,12-7+
InChIKeyOLGRIXCJCMZWBG-RUQWLHCNSA-N
XLogP1.62
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate
CID 121002140
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]acetamide
CID 169465865
ethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate
CID 62680737
diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate
CID 57015316
ethyl 2-(3-fluoro-4-nitrophenyl)-3-oxopropanoate
CID 143519036
tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate
CID 66905416
ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate
CID 85438887
ethyl 2-(2-bromo-3-fluoro-6-nitrophenyl)acetate
CID 134631916
ethyl 3-(3-fluorophenyl)-2-formamidoprop-2-enoate
CID 91419249

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate (CID 143480080) is ethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/N/C(=C/c1ccc([N+](=O)[O-])c(F)c1)C(N)=O.
What is the InChIKey of ethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate?
The InChIKey is OLGRIXCJCMZWBG-RUQWLHCNSA-N. The full InChI is InChI=1S/C15H16FN3O5/c1-3-24-15(21)9(2)8-18-12(14(17)20)7-10-4-5-13(19(22)23)11(16)6-10/h4-8,18H,3H2,1-2H3,(H2,17,20)/b9-8+,12-7+.
What are the key properties of ethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate?
ethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate has a molecular weight of 337.31 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[(E)-3-amino-1-(3-fluoro-4-nitrophenyl)-3-oxoprop-1-en-2-yl]amino]-2-methylprop-2-enoate is sourced from PubChem (CID 143480080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).