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

C19H16FNO5 — CID 6212345

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FNO5/c20-16-9-7-15(8-10-16)18(22)5-2-12-26-19(23)11-6-14-3-1-4-17(13-14)21(24)25/h1,3-4,6-11,13H,2,5,12H2/b11-6+
InChIKeyQKEKBRCFOJHSBW-IZZDOVSWSA-N
MW357.34 g/mol
LogP3.95
Rot. Bonds8

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

[4-(4-fluorophenyl)-4-oxobutyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 6212345) has the molecular formula C19H16FNO5 and a molecular weight of 357.34 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID6212345
Molecular FormulaC19H16FNO5
Molecular Weight357.34 g/mol
Exact Mass357.10
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FNO5/c20-16-9-7-15(8-10-16)18(22)5-2-12-26-19(23)11-6-14-3-1-4-17(13-14)21(24)25/h1,3-4,6-11,13H,2,5,12H2/b11-6+
InChIKeyQKEKBRCFOJHSBW-IZZDOVSWSA-N
XLogP3.95
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

[2-(3-Nitrophenyl)-2-oxoethyl] 2-phenylacetate
CID 2112394
Propionic acid, 3-phenyl-, 2-(3-nitrophenyl)-2-oxoethyl ester
CID 568849
Ethyl 4-fluoro-3-nitrobenzoate
CID 21277355
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
(2-oxocyclohexyl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 5952552
3-(4-Nitrophenyl)-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 118723714
4-(2-nitrophenyl)-3-phenyl-2H-furan-5-one
CID 2357762
Ethyl 3-nitro-beta-oxobenzenepropanoate
CID 104078
o-Nitrobenzylbenzoate
CID 135722
3-Nitrobenzyl benzoate
CID 148251
Cyano(3-nitrophenyl)methyl benzoate
CID 240661
4-Acetylbenzyl (4-nitrophenyl)acetate
CID 973507

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 6212345) is [4-(4-fluorophenyl)-4-oxobutyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is QKEKBRCFOJHSBW-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H16FNO5/c20-16-9-7-15(8-10-16)18(22)5-2-12-26-19(23)11-6-14-3-1-4-17(13-14)21(24)25/h1,3-4,6-11,13H,2,5,12H2/b11-6+.
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[4-(4-fluorophenyl)-4-oxobutyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 357.34 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6212345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).