[2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C18H15BrO4 — CID 2543640

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H15BrO4/c1-22-16-4-2-3-13(11-16)5-10-18(21)23-12-17(20)14-6-8-15(19)9-7-14/h2-11H,12H2,1H3/b10-5+
InChIKeyONYHCGHNQOKVJW-BJMVGYQFSA-N
MW375.22 g/mol
LogP3.90
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 2543640) has the molecular formula C18H15BrO4 and a molecular weight of 375.22 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID2543640
Molecular FormulaC18H15BrO4
Molecular Weight375.22 g/mol
Exact Mass374.02
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H15BrO4/c1-22-16-4-2-3-13(11-16)5-10-18(21)23-12-17(20)14-6-8-15(19)9-7-14/h2-11H,12H2,1H3/b10-5+
InChIKeyONYHCGHNQOKVJW-BJMVGYQFSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate 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 [2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 2543640) is [2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is ONYHCGHNQOKVJW-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H15BrO4/c1-22-16-4-2-3-13(11-16)5-10-18(21)23-12-17(20)14-6-8-15(19)9-7-14/h2-11H,12H2,1H3/b10-5+.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 375.22 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2543640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).