1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one

C25H22BrFO3S — CID 68543508

IUPAC1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
SMILESCCOc1ccc(C=C(SCc2ccc(F)cc2)C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H22BrFO3S/c1-3-30-22-13-6-18(14-23(22)29-2)15-24(25(28)19-7-9-20(26)10-8-19)31-16-17-4-11-21(27)12-5-17/h4-15H,3,16H2,1-2H3
InChIKeyCSFQSWRKPDFSCP-UHFFFAOYSA-N
MW501.42 g/mol
LogP7.15
Rot. Bonds9

About 1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one

1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one (PubChem CID 68543508) has the molecular formula C25H22BrFO3S and a molecular weight of 501.42 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
PubChem CID68543508
Molecular FormulaC25H22BrFO3S
Molecular Weight501.42 g/mol
Exact Mass500.05
IUPAC Name1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
SMILESCCOc1ccc(C=C(SCc2ccc(F)cc2)C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C25H22BrFO3S/c1-3-30-22-13-6-18(14-23(22)29-2)15-24(25(28)19-7-9-20(26)10-8-19)31-16-17-4-11-21(27)12-5-17/h4-15H,3,16H2,1-2H3
InChIKeyCSFQSWRKPDFSCP-UHFFFAOYSA-N
XLogP7.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one (CID 68543508) is 1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one is CCOc1ccc(C=C(SCc2ccc(F)cc2)C(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
The InChIKey is CSFQSWRKPDFSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFO3S/c1-3-30-22-13-6-18(14-23(22)29-2)15-24(25(28)19-7-9-20(26)10-8-19)31-16-17-4-11-21(27)12-5-17/h4-15H,3,16H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one?
1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one has a molecular weight of 501.42 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one is sourced from PubChem (CID 68543508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).