(E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one

C22H14F3NO3S — CID 52941997

IUPAC(E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H14F3NO3S/c23-17-6-1-14(2-7-17)13-30-21(22(27)16-4-8-18(24)9-5-16)12-15-3-10-19(25)20(11-15)26(28)29/h1-12H,13H2/b21-12+
InChIKeyMUMWSXHTWWVJHP-CIAFOILYSA-N
MW429.42 g/mol
LogP6.17
Rot. Bonds7

About (E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one

(E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one (PubChem CID 52941997) has the molecular formula C22H14F3NO3S and a molecular weight of 429.42 g/mol. Its IUPAC name is (E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
PubChem CID52941997
Molecular FormulaC22H14F3NO3S
Molecular Weight429.42 g/mol
Exact Mass429.06
IUPAC Name(E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H14F3NO3S/c23-17-6-1-14(2-7-17)13-30-21(22(27)16-4-8-18(24)9-5-16)12-15-3-10-19(25)20(11-15)26(28)29/h1-12H,13H2/b21-12+
InChIKeyMUMWSXHTWWVJHP-CIAFOILYSA-N
XLogP6.17
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one (CID 52941997) is (E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one is O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
The InChIKey is MUMWSXHTWWVJHP-CIAFOILYSA-N. The full InChI is InChI=1S/C22H14F3NO3S/c23-17-6-1-14(2-7-17)13-30-21(22(27)16-4-8-18(24)9-5-16)12-15-3-10-19(25)20(11-15)26(28)29/h1-12H,13H2/b21-12+.
What are the key properties of (E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
(E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one has a molecular weight of 429.42 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one is sourced from PubChem (CID 52941997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).