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

C23H18BrClO3S — CID 24960382

IUPAC(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Br)cc2)cc1O
InChIInChI=1S/C23H18BrClO3S/c1-28-21-11-4-16(12-20(21)26)13-22(23(27)17-5-7-18(24)8-6-17)29-14-15-2-9-19(25)10-3-15/h2-13,26H,14H2,1H3/b22-13+
InChIKeyADKOJHOZUVPDHL-LPYMAVHISA-N
MW489.82 g/mol
LogP6.97
Rot. Bonds7

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

(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 24960382) has the molecular formula C23H18BrClO3S and a molecular weight of 489.82 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
PubChem CID24960382
Molecular FormulaC23H18BrClO3S
Molecular Weight489.82 g/mol
Exact Mass487.98
IUPAC Name(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Br)cc2)cc1O
InChIInChI=1S/C23H18BrClO3S/c1-28-21-11-4-16(12-20(21)26)13-22(23(27)17-5-7-18(24)8-6-17)29-14-15-2-9-19(25)10-3-15/h2-13,26H,14H2,1H3/b22-13+
InChIKeyADKOJHOZUVPDHL-LPYMAVHISA-N
XLogP6.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.82
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one (CID 24960382) is (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Br)cc2)cc1O.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is ADKOJHOZUVPDHL-LPYMAVHISA-N. The full InChI is InChI=1S/C23H18BrClO3S/c1-28-21-11-4-16(12-20(21)26)13-22(23(27)17-5-7-18(24)8-6-17)29-14-15-2-9-19(25)10-3-15/h2-13,26H,14H2,1H3/b22-13+.
What are the key properties of (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 489.82 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24960382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).