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

C24H20Cl3NOS — CID 52946902

IUPAC(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C(/SCc2ccc(Cl)cc2Cl)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20Cl3NOS/c1-28(2)21-11-3-16(4-12-21)13-23(24(29)17-5-8-19(25)9-6-17)30-15-18-7-10-20(26)14-22(18)27/h3-14H,15H2,1-2H3/b23-13+
InChIKeyJWTAPUCKAJPURK-YDZHTSKRSA-N
MW476.86 g/mol
LogP7.87
Rot. Bonds7

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

(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 52946902) has the molecular formula C24H20Cl3NOS and a molecular weight of 476.86 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID52946902
Molecular FormulaC24H20Cl3NOS
Molecular Weight476.86 g/mol
Exact Mass475.03
IUPAC Name(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C(/SCc2ccc(Cl)cc2Cl)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20Cl3NOS/c1-28(2)21-11-3-16(4-12-21)13-23(24(29)17-5-8-19(25)9-6-17)30-15-18-7-10-20(26)14-22(18)27/h3-14H,15H2,1-2H3/b23-13+
InChIKeyJWTAPUCKAJPURK-YDZHTSKRSA-N
XLogP7.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.86
LogP ≤ 57.87
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)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 52946902) is (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CN(C)c1ccc(/C=C(/SCc2ccc(Cl)cc2Cl)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is JWTAPUCKAJPURK-YDZHTSKRSA-N. The full InChI is InChI=1S/C24H20Cl3NOS/c1-28(2)21-11-3-16(4-12-21)13-23(24(29)17-5-8-19(25)9-6-17)30-15-18-7-10-20(26)14-22(18)27/h3-14H,15H2,1-2H3/b23-13+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 476.86 g/mol, XLogP of 7.87, 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)-2-[(2,4-dichlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 52946902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).