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

C23H17Cl3OS — CID 52949360

IUPAC(E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2cccc(Cl)c2Cl)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17Cl3OS/c1-15-5-7-16(8-6-15)14-28-21(13-18-3-2-4-20(25)22(18)26)23(27)17-9-11-19(24)12-10-17/h2-13H,14H2,1H3/b21-13+
InChIKeyQHGLXNAEBJYJFG-FYJGNVAPSA-N
MW447.81 g/mol
LogP8.11
Rot. Bonds6

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

(E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (PubChem CID 52949360) has the molecular formula C23H17Cl3OS and a molecular weight of 447.81 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
PubChem CID52949360
Molecular FormulaC23H17Cl3OS
Molecular Weight447.81 g/mol
Exact Mass446.01
IUPAC Name(E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2cccc(Cl)c2Cl)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17Cl3OS/c1-15-5-7-16(8-6-15)14-28-21(13-18-3-2-4-20(25)22(18)26)23(27)17-9-11-19(24)12-10-17/h2-13H,14H2,1H3/b21-13+
InChIKeyQHGLXNAEBJYJFG-FYJGNVAPSA-N
XLogP8.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.81
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (CID 52949360) is (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is Cc1ccc(CS/C(=C/c2cccc(Cl)c2Cl)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The InChIKey is QHGLXNAEBJYJFG-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H17Cl3OS/c1-15-5-7-16(8-6-15)14-28-21(13-18-3-2-4-20(25)22(18)26)23(27)17-9-11-19(24)12-10-17/h2-13H,14H2,1H3/b21-13+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one has a molecular weight of 447.81 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is sourced from PubChem (CID 52949360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).