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

C25H24ClNOS — CID 52949113

IUPAC(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H24ClNOS/c1-18-4-6-20(7-5-18)17-29-24(25(28)21-10-12-22(26)13-11-21)16-19-8-14-23(15-9-19)27(2)3/h4-16H,17H2,1-3H3/b24-16+
InChIKeyDCJOWOMFOKYPTN-LFVJCYFKSA-N
MW421.99 g/mol
LogP6.87
Rot. Bonds7

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

(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (PubChem CID 52949113) has the molecular formula C25H24ClNOS and a molecular weight of 421.99 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
PubChem CID52949113
Molecular FormulaC25H24ClNOS
Molecular Weight421.99 g/mol
Exact Mass421.13
IUPAC Name(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H24ClNOS/c1-18-4-6-20(7-5-18)17-29-24(25(28)21-10-12-22(26)13-11-21)16-19-8-14-23(15-9-19)27(2)3/h4-16H,17H2,1-3H3/b24-16+
InChIKeyDCJOWOMFOKYPTN-LFVJCYFKSA-N
XLogP6.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.99
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (CID 52949113) is (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is Cc1ccc(CS/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The InChIKey is DCJOWOMFOKYPTN-LFVJCYFKSA-N. The full InChI is InChI=1S/C25H24ClNOS/c1-18-4-6-20(7-5-18)17-29-24(25(28)21-10-12-22(26)13-11-21)16-19-8-14-23(15-9-19)27(2)3/h4-16H,17H2,1-3H3/b24-16+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one has a molecular weight of 421.99 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is sourced from PubChem (CID 52949113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).