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

C17H12FNO5 — CID 2357355

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H12FNO5/c18-14-7-5-13(6-8-14)16(20)11-24-17(21)9-4-12-2-1-3-15(10-12)19(22)23/h1-10H,11H2/b9-4+
InChIKeyNFIFOIYVXKGVEY-RUDMXATFSA-N
MW329.28 g/mol
LogP3.17
Rot. Bonds6

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

[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 2357355) has the molecular formula C17H12FNO5 and a molecular weight of 329.28 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID2357355
Molecular FormulaC17H12FNO5
Molecular Weight329.28 g/mol
Exact Mass329.07
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H12FNO5/c18-14-7-5-13(6-8-14)16(20)11-24-17(21)9-4-12-2-1-3-15(10-12)19(22)23/h1-10H,11H2/b9-4+
InChIKeyNFIFOIYVXKGVEY-RUDMXATFSA-N
XLogP3.17
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(4-fluorophenyl)-4-oxobutyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 6212345
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7542809
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812321
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567389
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3460365
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852555
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290974
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 6219749
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567953
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4644821

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 2357355) is [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is NFIFOIYVXKGVEY-RUDMXATFSA-N. The full InChI is InChI=1S/C17H12FNO5/c18-14-7-5-13(6-8-14)16(20)11-24-17(21)9-4-12-2-1-3-15(10-12)19(22)23/h1-10H,11H2/b9-4+.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 329.28 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2357355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).