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

C24H21BrClNOS — CID 52943398

IUPAC(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrClNOS/c1-27(2)22-13-5-17(6-14-22)15-23(24(28)19-7-9-20(25)10-8-19)29-16-18-3-11-21(26)12-4-18/h3-15H,16H2,1-2H3/b23-15+
InChIKeyVJYJQMFQSVSNMT-HZHRSRAPSA-N
MW486.86 g/mol
LogP7.33
Rot. Bonds7

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

(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 52943398) has the molecular formula C24H21BrClNOS and a molecular weight of 486.86 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID52943398
Molecular FormulaC24H21BrClNOS
Molecular Weight486.86 g/mol
Exact Mass485.02
IUPAC Name(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrClNOS/c1-27(2)22-13-5-17(6-14-22)15-23(24(28)19-7-9-20(25)10-8-19)29-16-18-3-11-21(26)12-4-18/h3-15H,16H2,1-2H3/b23-15+
InChIKeyVJYJQMFQSVSNMT-HZHRSRAPSA-N
XLogP7.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.86
LogP ≤ 57.33
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-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 52943398) is (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CN(C)c1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is VJYJQMFQSVSNMT-HZHRSRAPSA-N. The full InChI is InChI=1S/C24H21BrClNOS/c1-27(2)22-13-5-17(6-14-22)15-23(24(28)19-7-9-20(25)10-8-19)29-16-18-3-11-21(26)12-4-18/h3-15H,16H2,1-2H3/b23-15+.
What are the key properties of (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 486.86 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 52943398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).