[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate

C17H12BrClO3 — CID 4037286

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc(Br)c1)OCC(=O)c1ccccc1Cl
InChIInChI=1S/C17H12BrClO3/c18-13-5-3-4-12(10-13)8-9-17(21)22-11-16(20)14-6-1-2-7-15(14)19/h1-10H,11H2
InChIKeyRFIDLNQPSLMNJG-UHFFFAOYSA-N
MW379.64 g/mol
LogP4.54
Rot. Bonds5

About [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate

[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate (PubChem CID 4037286) has the molecular formula C17H12BrClO3 and a molecular weight of 379.64 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
PubChem CID4037286
Molecular FormulaC17H12BrClO3
Molecular Weight379.64 g/mol
Exact Mass377.97
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc(Br)c1)OCC(=O)c1ccccc1Cl
InChIInChI=1S/C17H12BrClO3/c18-13-5-3-4-12(10-13)8-9-17(21)22-11-16(20)14-6-1-2-7-15(14)19/h1-10H,11H2
InChIKeyRFIDLNQPSLMNJG-UHFFFAOYSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.64
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate (CID 4037286) is [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate is O=C(C=Cc1cccc(Br)c1)OCC(=O)c1ccccc1Cl.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
The InChIKey is RFIDLNQPSLMNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClO3/c18-13-5-3-4-12(10-13)8-9-17(21)22-11-16(20)14-6-1-2-7-15(14)19/h1-10H,11H2.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate has a molecular weight of 379.64 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 4037286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).