(E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one

C22H16BrFO2S — CID 52949556

IUPAC(E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C\c2ccc(Br)cc2)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C22H16BrFO2S/c1-26-19-10-4-16(5-11-19)22(25)21(14-15-2-6-17(23)7-3-15)27-20-12-8-18(24)9-13-20/h2-14H,1H3/b21-14+
InChIKeyYFDSKIKKFNHWNX-KGENOOAVSA-N
MW443.34 g/mol
LogP6.61
Rot. Bonds6

About (E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 52949556) has the molecular formula C22H16BrFO2S and a molecular weight of 443.34 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID52949556
Molecular FormulaC22H16BrFO2S
Molecular Weight443.34 g/mol
Exact Mass442.00
IUPAC Name(E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C\c2ccc(Br)cc2)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C22H16BrFO2S/c1-26-19-10-4-16(5-11-19)22(25)21(14-15-2-6-17(23)7-3-15)27-20-12-8-18(24)9-13-20/h2-14H,1H3/b21-14+
InChIKeyYFDSKIKKFNHWNX-KGENOOAVSA-N
XLogP6.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 56.61
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one (CID 52949556) is (E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C(=C\c2ccc(Br)cc2)Sc2ccc(F)cc2)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is YFDSKIKKFNHWNX-KGENOOAVSA-N. The full InChI is InChI=1S/C22H16BrFO2S/c1-26-19-10-4-16(5-11-19)22(25)21(14-15-2-6-17(23)7-3-15)27-20-12-8-18(24)9-13-20/h2-14H,1H3/b21-14+.
What are the key properties of (E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 443.34 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52949556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).