2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one

C18H12BrClO4 — CID 146460335

IUPAC2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
SMILESO=c1cc(-c2ccc(Br)cc2OCC2CO2)oc2c(Cl)cccc12
InChIInChI=1S/C18H12BrClO4/c19-10-4-5-13(16(6-10)23-9-11-8-22-11)17-7-15(21)12-2-1-3-14(20)18(12)24-17/h1-7,11H,8-9H2
InChIKeyHBWHWYMKPLWQFM-UHFFFAOYSA-N
MW407.65 g/mol
LogP4.65
Rot. Bonds4

About 2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one

2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one (PubChem CID 146460335) has the molecular formula C18H12BrClO4 and a molecular weight of 407.65 g/mol. Its IUPAC name is 2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one.

Molecular Properties

Compound Name2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
PubChem CID146460335
Molecular FormulaC18H12BrClO4
Molecular Weight407.65 g/mol
Exact Mass405.96
IUPAC Name2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
SMILESO=c1cc(-c2ccc(Br)cc2OCC2CO2)oc2c(Cl)cccc12
InChIInChI=1S/C18H12BrClO4/c19-10-4-5-13(16(6-10)23-9-11-8-22-11)17-7-15(21)12-2-1-3-14(20)18(12)24-17/h1-7,11H,8-9H2
InChIKeyHBWHWYMKPLWQFM-UHFFFAOYSA-N
XLogP4.65
TPSA51.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-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 2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one?
The IUPAC name of 2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one (CID 146460335) is 2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one.
What is the SMILES notation for 2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one?
The canonical SMILES for 2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one is O=c1cc(-c2ccc(Br)cc2OCC2CO2)oc2c(Cl)cccc12.
What is the InChIKey of 2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one?
The InChIKey is HBWHWYMKPLWQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClO4/c19-10-4-5-13(16(6-10)23-9-11-8-22-11)17-7-15(21)12-2-1-3-14(20)18(12)24-17/h1-7,11H,8-9H2.
What are the key properties of 2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one?
2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one has a molecular weight of 407.65 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one is sourced from PubChem (CID 146460335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).