(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one

C24H20Br2O5S — CID 52943050

IUPAC(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C24H20Br2O5S/c1-3-31-21-13-4-16(14-22(21)30-2)15-23(24(27)17-5-7-18(25)8-6-17)32(28,29)20-11-9-19(26)10-12-20/h4-15H,3H2,1-2H3/b23-15+
InChIKeyDTYGOVTWSBDZPL-HZHRSRAPSA-N
MW580.29 g/mol
LogP6.32
Rot. Bonds8

About (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 52943050) has the molecular formula C24H20Br2O5S and a molecular weight of 580.29 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID52943050
Molecular FormulaC24H20Br2O5S
Molecular Weight580.29 g/mol
Exact Mass577.94
IUPAC Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C24H20Br2O5S/c1-3-31-21-13-4-16(14-22(21)30-2)15-23(24(27)17-5-7-18(25)8-6-17)32(28,29)20-11-9-19(26)10-12-20/h4-15H,3H2,1-2H3/b23-15+
InChIKeyDTYGOVTWSBDZPL-HZHRSRAPSA-N
XLogP6.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.29
LogP ≤ 56.32
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-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one (CID 52943050) is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one is CCOc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is DTYGOVTWSBDZPL-HZHRSRAPSA-N. The full InChI is InChI=1S/C24H20Br2O5S/c1-3-31-21-13-4-16(14-22(21)30-2)15-23(24(27)17-5-7-18(25)8-6-17)32(28,29)20-11-9-19(26)10-12-20/h4-15H,3H2,1-2H3/b23-15+.
What are the key properties of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 580.29 g/mol, XLogP of 6.32, 8 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-bromophenyl)sulfonyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52943050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).