6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one

C16H8Br4O3 — CID 25194101

IUPAC6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
SMILESO=c1cc(COc2c(Br)cc(Br)cc2Br)c2cc(Br)ccc2o1
InChIInChI=1S/C16H8Br4O3/c17-9-1-2-14-11(4-9)8(3-15(21)23-14)7-22-16-12(19)5-10(18)6-13(16)20/h1-6H,7H2
InChIKeyAFPNZMTUFHGLRW-UHFFFAOYSA-N
MW567.85 g/mol
LogP6.42
Rot. Bonds3

About 6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one

6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one (PubChem CID 25194101) has the molecular formula C16H8Br4O3 and a molecular weight of 567.85 g/mol. Its IUPAC name is 6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
PubChem CID25194101
Molecular FormulaC16H8Br4O3
Molecular Weight567.85 g/mol
Exact Mass563.72
IUPAC Name6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
SMILESO=c1cc(COc2c(Br)cc(Br)cc2Br)c2cc(Br)ccc2o1
InChIInChI=1S/C16H8Br4O3/c17-9-1-2-14-11(4-9)8(3-15(21)23-14)7-22-16-12(19)5-10(18)6-13(16)20/h1-6H,7H2
InChIKeyAFPNZMTUFHGLRW-UHFFFAOYSA-N
XLogP6.42
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.85
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one with MolForge

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

Launch Full Analysis

Related Compounds

6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
CID 25194314
6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
CID 25194311
7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one
CID 16518107
6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one
CID 155807139
4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3390826
6-bromo-4-(pyrazol-1-ylmethyl)chromen-2-one
CID 97036632
6-bromo-2-(chloromethyl)chromen-4-one
CID 126484643
4-(bromomethyl)-6-chlorochromen-2-one
CID 12936141
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 16518094
4-[(2,4-dichlorophenoxy)methyl]-6-methoxychromen-2-one
CID 25154800
(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
CID 27982038

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one?
The IUPAC name of 6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one (CID 25194101) is 6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one.
What is the SMILES notation for 6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one?
The canonical SMILES for 6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one is O=c1cc(COc2c(Br)cc(Br)cc2Br)c2cc(Br)ccc2o1.
What is the InChIKey of 6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one?
The InChIKey is AFPNZMTUFHGLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br4O3/c17-9-1-2-14-11(4-9)8(3-15(21)23-14)7-22-16-12(19)5-10(18)6-13(16)20/h1-6H,7H2.
What are the key properties of 6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one?
6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one has a molecular weight of 567.85 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one is sourced from PubChem (CID 25194101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).