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

C29H22BrClO2S — CID 52942841

IUPAC(E)-1-(4-bromophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(OCc2ccccc2)cc1)SCc1cccc(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C29H22BrClO2S/c30-25-13-11-24(12-14-25)29(32)28(34-20-23-7-4-8-26(31)17-23)18-21-9-15-27(16-10-21)33-19-22-5-2-1-3-6-22/h1-18H,19-20H2/b28-18+
InChIKeyATTGBFHALIPABJ-MTDXEUNCSA-N
MW549.92 g/mol
LogP8.84
Rot. Bonds9

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

(E)-1-(4-bromophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 52942841) has the molecular formula C29H22BrClO2S and a molecular weight of 549.92 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID52942841
Molecular FormulaC29H22BrClO2S
Molecular Weight549.92 g/mol
Exact Mass548.02
IUPAC Name(E)-1-(4-bromophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(OCc2ccccc2)cc1)SCc1cccc(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C29H22BrClO2S/c30-25-13-11-24(12-14-25)29(32)28(34-20-23-7-4-8-26(31)17-23)18-21-9-15-27(16-10-21)33-19-22-5-2-1-3-6-22/h1-18H,19-20H2/b28-18+
InChIKeyATTGBFHALIPABJ-MTDXEUNCSA-N
XLogP8.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.92
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-bromophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (CID 52942841) is (E)-1-(4-bromophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(OCc2ccccc2)cc1)SCc1cccc(Cl)c1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is ATTGBFHALIPABJ-MTDXEUNCSA-N. The full InChI is InChI=1S/C29H22BrClO2S/c30-25-13-11-24(12-14-25)29(32)28(34-20-23-7-4-8-26(31)17-23)18-21-9-15-27(16-10-21)33-19-22-5-2-1-3-6-22/h1-18H,19-20H2/b28-18+.
What are the key properties of (E)-1-(4-bromophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 549.92 g/mol, XLogP of 8.84, 9 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-[(3-chlorophenyl)methylsulfanyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52942841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).