(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

C25H22BrClO4S — CID 52940623

IUPAC(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C25H22BrClO4S/c1-29-20-12-22(30-2)21(23(13-20)31-3)14-24(25(28)17-6-8-18(26)9-7-17)32-15-16-4-10-19(27)11-5-16/h4-14H,15H2,1-3H3/b24-14+
InChIKeyNOQBAIHYHUIZHF-ZVHZXABRSA-N
MW533.87 g/mol
LogP7.29
Rot. Bonds9

About (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 52940623) has the molecular formula C25H22BrClO4S and a molecular weight of 533.87 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
PubChem CID52940623
Molecular FormulaC25H22BrClO4S
Molecular Weight533.87 g/mol
Exact Mass532.01
IUPAC Name(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C25H22BrClO4S/c1-29-20-12-22(30-2)21(23(13-20)31-3)14-24(25(28)17-6-8-18(26)9-7-17)32-15-16-4-10-19(27)11-5-16/h4-14H,15H2,1-3H3/b24-14+
InChIKeyNOQBAIHYHUIZHF-ZVHZXABRSA-N
XLogP7.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.87
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (CID 52940623) is (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is NOQBAIHYHUIZHF-ZVHZXABRSA-N. The full InChI is InChI=1S/C25H22BrClO4S/c1-29-20-12-22(30-2)21(23(13-20)31-3)14-24(25(28)17-6-8-18(26)9-7-17)32-15-16-4-10-19(27)11-5-16/h4-14H,15H2,1-3H3/b24-14+.
What are the key properties of (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 533.87 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52940623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).