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

C22H15F2NO4S — CID 68539880

IUPAC(E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(F)cc1)c1ccc(O)cc1
InChIInChI=1S/C22H15F2NO4S/c23-17-6-1-14(2-7-17)13-30-21(22(27)16-4-8-18(26)9-5-16)12-15-3-10-19(24)20(11-15)25(28)29/h1-12,26H,13H2/b21-12+
InChIKeyYGPZRYDAVGXGIY-CIAFOILYSA-N
MW427.43 g/mol
LogP5.74
Rot. Bonds7

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

(E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 68539880) has the molecular formula C22H15F2NO4S and a molecular weight of 427.43 g/mol. Its IUPAC name is (E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID68539880
Molecular FormulaC22H15F2NO4S
Molecular Weight427.43 g/mol
Exact Mass427.07
IUPAC Name(E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(F)cc1)c1ccc(O)cc1
InChIInChI=1S/C22H15F2NO4S/c23-17-6-1-14(2-7-17)13-30-21(22(27)16-4-8-18(26)9-5-16)12-15-3-10-19(24)20(11-15)25(28)29/h1-12,26H,13H2/b21-12+
InChIKeyYGPZRYDAVGXGIY-CIAFOILYSA-N
XLogP5.74
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.74
H-Bond Donors ≤ 51
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

(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 68545327
4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid
CID 52949498
1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one
CID 68539195
(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one
CID 46865999
4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid
CID 68543587
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 68543126
(E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 68543546
(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52942187
(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 24959281
N-(4-fluoro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 797948
(E)-1-(4-chlorophenyl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52945691
4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid
CID 68542746

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 68539880) is (E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(F)cc1)c1ccc(O)cc1.
What is the InChIKey of (E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is YGPZRYDAVGXGIY-CIAFOILYSA-N. The full InChI is InChI=1S/C22H15F2NO4S/c23-17-6-1-14(2-7-17)13-30-21(22(27)16-4-8-18(26)9-5-16)12-15-3-10-19(24)20(11-15)25(28)29/h1-12,26H,13H2/b21-12+.
What are the key properties of (E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 427.43 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 68539880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).