1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

C25H22Cl2O4S — CID 68539980

IUPAC1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=C(SCc2ccccc2Cl)C(=O)c2ccc(Cl)cc2)c(OC)c1OC
InChIInChI=1S/C25H22Cl2O4S/c1-29-21-13-10-17(24(30-2)25(21)31-3)14-22(23(28)16-8-11-19(26)12-9-16)32-15-18-6-4-5-7-20(18)27/h4-14H,15H2,1-3H3
InChIKeyYOKMWZINJHMQAU-UHFFFAOYSA-N
MW489.42 g/mol
LogP7.18
Rot. Bonds9

About 1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 68539980) has the molecular formula C25H22Cl2O4S and a molecular weight of 489.42 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID68539980
Molecular FormulaC25H22Cl2O4S
Molecular Weight489.42 g/mol
Exact Mass488.06
IUPAC Name1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=C(SCc2ccccc2Cl)C(=O)c2ccc(Cl)cc2)c(OC)c1OC
InChIInChI=1S/C25H22Cl2O4S/c1-29-21-13-10-17(24(30-2)25(21)31-3)14-22(23(28)16-8-11-19(26)12-9-16)32-15-18-6-4-5-7-20(18)27/h4-14H,15H2,1-3H3
InChIKeyYOKMWZINJHMQAU-UHFFFAOYSA-N
XLogP7.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 68539980) is 1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C=C(SCc2ccccc2Cl)C(=O)c2ccc(Cl)cc2)c(OC)c1OC.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is YOKMWZINJHMQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2O4S/c1-29-21-13-10-17(24(30-2)25(21)31-3)14-22(23(28)16-8-11-19(26)12-9-16)32-15-18-6-4-5-7-20(18)27/h4-14H,15H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 489.42 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 68539980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).