1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

C25H21Cl3O4S — CID 68541933

IUPAC1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C=C(SCc2ccc(Cl)c(Cl)c2)C(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C25H21Cl3O4S/c1-30-18-11-22(31-2)19(23(12-18)32-3)13-24(25(29)16-5-7-17(26)8-6-16)33-14-15-4-9-20(27)21(28)10-15/h4-13H,14H2,1-3H3
InChIKeyBVKAJDPEUWQQJF-UHFFFAOYSA-N
MW523.87 g/mol
LogP7.83
Rot. Bonds9

About 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 68541933) has the molecular formula C25H21Cl3O4S and a molecular weight of 523.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
PubChem CID68541933
Molecular FormulaC25H21Cl3O4S
Molecular Weight523.87 g/mol
Exact Mass522.02
IUPAC Name1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C=C(SCc2ccc(Cl)c(Cl)c2)C(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C25H21Cl3O4S/c1-30-18-11-22(31-2)19(23(12-18)32-3)13-24(25(29)16-5-7-17(26)8-6-16)33-14-15-4-9-20(27)21(28)10-15/h4-13H,14H2,1-3H3
InChIKeyBVKAJDPEUWQQJF-UHFFFAOYSA-N
XLogP7.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.87
LogP ≤ 57.83
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-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (CID 68541933) is 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(C=C(SCc2ccc(Cl)c(Cl)c2)C(=O)c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is BVKAJDPEUWQQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3O4S/c1-30-18-11-22(31-2)19(23(12-18)32-3)13-24(25(29)16-5-7-17(26)8-6-16)33-14-15-4-9-20(27)21(28)10-15/h4-13H,14H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 523.87 g/mol, XLogP of 7.83, 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-[(3,4-dichlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 68541933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).