(E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C29H22F2O2S — CID 139084254

IUPAC(E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1C(=O)/C=C/c1ccc(SC)cc1
InChIInChI=1S/C29H22F2O2S/c1-33-28-18-22(20-6-10-23(30)11-7-20)17-26(21-8-12-24(31)13-9-21)29(28)27(32)16-5-19-3-14-25(34-2)15-4-19/h3-18H,1-2H3/b16-5+
InChIKeyFRLANYTXPGQCEK-FZSIALSZSA-N
MW472.56 g/mol
LogP7.93
Rot. Bonds7

About (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 139084254) has the molecular formula C29H22F2O2S and a molecular weight of 472.56 g/mol. Its IUPAC name is (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID139084254
Molecular FormulaC29H22F2O2S
Molecular Weight472.56 g/mol
Exact Mass472.13
IUPAC Name(E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1C(=O)/C=C/c1ccc(SC)cc1
InChIInChI=1S/C29H22F2O2S/c1-33-28-18-22(20-6-10-23(30)11-7-20)17-26(21-8-12-24(31)13-9-21)29(28)27(32)16-5-19-3-14-25(34-2)15-4-19/h3-18H,1-2H3/b16-5+
InChIKeyFRLANYTXPGQCEK-FZSIALSZSA-N
XLogP7.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

S-[4-(4-oxobenzo[h]chromen-2-yl)cyclohexyl] ethanethioate
CID 155534524
(E)-3-(3,4-Difluoro-phenyl)-1-(2-methoxy-4-thiophen-2-yl-phenyl)-propenone
CID 22025555
2-(2-Fluorophenyl)sulfanyl-5-methoxy-naphthalene-1,4-dione
CID 6481300
2-(3-Fluorophenyl)sulfanyl-5-methoxy-naphthalene-1,4-dione
CID 6481301
2-(3-Fluorophenyl)sulfanyl-8-methoxy-naphthalene-1,4-dione
CID 6481307
2-(4-Methylsulfonylphenyl)-3-naphthalen-1-ylchromen-4-one
CID 9867155
1-(4-Methoxy-5-methyl-2-propan-2-ylphenyl)-2-phenylsulfanylethanone
CID 155516592
S-[4-(4-oxobenzo[h]chromen-2-yl)phenyl] N,N-dimethylcarbamothioate
CID 155525207
2-(4-Sulfanylphenyl)benzo[h]chromen-4-one
CID 155530194
5-Methoxy-2-(p-tolylsulfanyl)naphthalene-1,4-dione
CID 6481298
8-Methoxy-2-(p-tolylsulfanyl)naphthalene-1,4-dione
CID 6481305
1-[2,4-Bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 123157420

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 139084254) is (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is COc1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1C(=O)/C=C/c1ccc(SC)cc1.
What is the InChIKey of (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is FRLANYTXPGQCEK-FZSIALSZSA-N. The full InChI is InChI=1S/C29H22F2O2S/c1-33-28-18-22(20-6-10-23(30)11-7-20)17-26(21-8-12-24(31)13-9-21)29(28)27(32)16-5-19-3-14-25(34-2)15-4-19/h3-18H,1-2H3/b16-5+.
What are the key properties of (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 472.56 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 139084254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).