[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C17H12FN3O7 — CID 2508614

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12FN3O7/c18-14-7-4-12(9-15(14)21(26)27)19-16(22)10-28-17(23)8-3-11-1-5-13(6-2-11)20(24)25/h1-9H,10H2,(H,19,22)/b8-3+
InChIKeyCJVOWRVHKFESBI-FPYGCLRLSA-N
MW389.30 g/mol
LogP2.84
Rot. Bonds7

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2508614) has the molecular formula C17H12FN3O7 and a molecular weight of 389.30 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2508614
Molecular FormulaC17H12FN3O7
Molecular Weight389.30 g/mol
Exact Mass389.07
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12FN3O7/c18-14-7-4-12(9-15(14)21(26)27)19-16(22)10-28-17(23)8-3-11-1-5-13(6-2-11)20(24)25/h1-9H,10H2,(H,19,22)/b8-3+
InChIKeyCJVOWRVHKFESBI-FPYGCLRLSA-N
XLogP2.84
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2512041
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 4021669
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4562896
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 5116576
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966283
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852555
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2510111
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2505184

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2508614) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is CJVOWRVHKFESBI-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H12FN3O7/c18-14-7-4-12(9-15(14)21(26)27)19-16(22)10-28-17(23)8-3-11-1-5-13(6-2-11)20(24)25/h1-9H,10H2,(H,19,22)/b8-3+.
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 389.30 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2508614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).