(E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one

C23H16FNO3 — CID 146167167

IUPAC(E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one
SMILESO=C(C(=Cc1ccc([N+](=O)[O-])cc1)/C=C/c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C23H16FNO3/c24-21-8-4-5-17(16-21)9-12-20(23(26)19-6-2-1-3-7-19)15-18-10-13-22(14-11-18)25(27)28/h1-16H/b12-9+,20-15?
InChIKeyWISHCJPXZDODDJ-PJPVWUKMSA-N
MW373.38 g/mol
LogP5.71
Rot. Bonds6

About (E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one

(E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one (PubChem CID 146167167) has the molecular formula C23H16FNO3 and a molecular weight of 373.38 g/mol. Its IUPAC name is (E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one.

Molecular Properties

Compound Name(E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one
PubChem CID146167167
Molecular FormulaC23H16FNO3
Molecular Weight373.38 g/mol
Exact Mass373.11
IUPAC Name(E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one
SMILESO=C(C(=Cc1ccc([N+](=O)[O-])cc1)/C=C/c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C23H16FNO3/c24-21-8-4-5-17(16-21)9-12-20(23(26)19-6-2-1-3-7-19)15-18-10-13-22(14-11-18)25(27)28/h1-16H/b12-9+,20-15?
InChIKeyWISHCJPXZDODDJ-PJPVWUKMSA-N
XLogP5.71
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.38
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722
(E)-3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6021810
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606
(3-fluorophenyl)-(4-nitrophenyl)methanone
CID 24722816
(1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one
CID 92900023
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
(E)-3-(3-fluorophenyl)-N-(2-hydroxy-5-nitrophenyl)prop-2-enamide
CID 84554354
3-(3,5-difluorophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2781616
3-(3-fluorophenyl)prop-2-enoate
CID 53448593
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
(E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one
CID 46867974

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one?
The IUPAC name of (E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one (CID 146167167) is (E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one.
What is the SMILES notation for (E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one?
The canonical SMILES for (E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one is O=C(C(=Cc1ccc([N+](=O)[O-])cc1)/C=C/c1cccc(F)c1)c1ccccc1.
What is the InChIKey of (E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one?
The InChIKey is WISHCJPXZDODDJ-PJPVWUKMSA-N. The full InChI is InChI=1S/C23H16FNO3/c24-21-8-4-5-17(16-21)9-12-20(23(26)19-6-2-1-3-7-19)15-18-10-13-22(14-11-18)25(27)28/h1-16H/b12-9+,20-15?.
What are the key properties of (E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one?
(E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one has a molecular weight of 373.38 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-fluorophenyl)-2-[(4-nitrophenyl)methylidene]-1-phenylbut-3-en-1-one is sourced from PubChem (CID 146167167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).