(4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one

C22H23ClO2S2 — CID 25193591

IUPAC(4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one
SMILESCCSC(SCC)=C(C(=O)/C=C/c1ccc(Cl)cc1)c1ccc(OC)cc1
InChIInChI=1S/C22H23ClO2S2/c1-4-26-22(27-5-2)21(17-9-13-19(25-3)14-10-17)20(24)15-8-16-6-11-18(23)12-7-16/h6-15H,4-5H2,1-3H3/b15-8+
InChIKeyWFMMRFLQJHOTRM-OVCLIPMQSA-N
MW419.01 g/mol
LogP6.81
Rot. Bonds9

About (4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one

(4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one (PubChem CID 25193591) has the molecular formula C22H23ClO2S2 and a molecular weight of 419.01 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one
PubChem CID25193591
Molecular FormulaC22H23ClO2S2
Molecular Weight419.01 g/mol
Exact Mass418.08
IUPAC Name(4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one
SMILESCCSC(SCC)=C(C(=O)/C=C/c1ccc(Cl)cc1)c1ccc(OC)cc1
InChIInChI=1S/C22H23ClO2S2/c1-4-26-22(27-5-2)21(17-9-13-19(25-3)14-10-17)20(24)15-8-16-6-11-18(23)12-7-16/h6-15H,4-5H2,1-3H3/b15-8+
InChIKeyWFMMRFLQJHOTRM-OVCLIPMQSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.01
LogP ≤ 56.81
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 (4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one (CID 25193591) is (4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one is CCSC(SCC)=C(C(=O)/C=C/c1ccc(Cl)cc1)c1ccc(OC)cc1.
What is the InChIKey of (4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is WFMMRFLQJHOTRM-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H23ClO2S2/c1-4-26-22(27-5-2)21(17-9-13-19(25-3)14-10-17)20(24)15-8-16-6-11-18(23)12-7-16/h6-15H,4-5H2,1-3H3/b15-8+.
What are the key properties of (4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one?
(4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 419.01 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 25193591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).