(E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one

C21H12Cl2FNO3S — CID 52950172

IUPAC(E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)Sc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H12Cl2FNO3S/c22-15-4-2-14(3-5-15)21(26)20(29-17-8-6-16(23)7-9-17)12-13-1-10-18(24)19(11-13)25(27)28/h1-12H/b20-12+
InChIKeyIMJYWFPURSHMNN-UDWIEESQSA-N
MW448.30 g/mol
LogP7.06
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one (PubChem CID 52950172) has the molecular formula C21H12Cl2FNO3S and a molecular weight of 448.30 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one
PubChem CID52950172
Molecular FormulaC21H12Cl2FNO3S
Molecular Weight448.30 g/mol
Exact Mass446.99
IUPAC Name(E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)Sc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H12Cl2FNO3S/c22-15-4-2-14(3-5-15)21(26)20(29-17-8-6-16(23)7-9-17)12-13-1-10-18(24)19(11-13)25(27)28/h1-12H/b20-12+
InChIKeyIMJYWFPURSHMNN-UDWIEESQSA-N
XLogP7.06
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.30
LogP ≤ 57.06
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one (CID 52950172) is (E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)Sc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is IMJYWFPURSHMNN-UDWIEESQSA-N. The full InChI is InChI=1S/C21H12Cl2FNO3S/c22-15-4-2-14(3-5-15)21(26)20(29-17-8-6-16(23)7-9-17)12-13-1-10-18(24)19(11-13)25(27)28/h1-12H/b20-12+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 448.30 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 52950172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).