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

C17H11Br3O3 — CID 25194311

IUPAC6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
SMILESCc1ccc2oc(=O)cc(COc3c(Br)cc(Br)cc3Br)c2c1
InChIInChI=1S/C17H11Br3O3/c1-9-2-3-15-12(4-9)10(5-16(21)23-15)8-22-17-13(19)6-11(18)7-14(17)20/h2-7H,8H2,1H3
InChIKeyOBOXNZRBROTUHR-UHFFFAOYSA-N
MW502.98 g/mol
LogP5.97
Rot. Bonds3

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

6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one (PubChem CID 25194311) has the molecular formula C17H11Br3O3 and a molecular weight of 502.98 g/mol. Its IUPAC name is 6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one.

Molecular Properties

Compound Name6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
PubChem CID25194311
Molecular FormulaC17H11Br3O3
Molecular Weight502.98 g/mol
Exact Mass499.83
IUPAC Name6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
SMILESCc1ccc2oc(=O)cc(COc3c(Br)cc(Br)cc3Br)c2c1
InChIInChI=1S/C17H11Br3O3/c1-9-2-3-15-12(4-9)10(5-16(21)23-15)8-22-17-13(19)6-11(18)7-14(17)20/h2-7H,8H2,1H3
InChIKeyOBOXNZRBROTUHR-UHFFFAOYSA-N
XLogP5.97
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.98
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
CID 25194101
6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
CID 25194314
4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3390826
4-butyl-6-methylchromen-2-one
CID 6613364
1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one
CID 7995735
4-butyl-6-methylchromen-2-one;formonitrile
CID 6613363
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785
4,6-dimethylchromen-2-one;molecular hydrogen
CID 143310046
7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one
CID 16518107
5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid
CID 63416345
7-methyl-4-(quinolin-8-yloxymethyl)chromen-2-one
CID 134693453
4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3491002

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one?
The IUPAC name of 6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one (CID 25194311) is 6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one.
What is the SMILES notation for 6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one?
The canonical SMILES for 6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one is Cc1ccc2oc(=O)cc(COc3c(Br)cc(Br)cc3Br)c2c1.
What is the InChIKey of 6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one?
The InChIKey is OBOXNZRBROTUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br3O3/c1-9-2-3-15-12(4-9)10(5-16(21)23-15)8-22-17-13(19)6-11(18)7-14(17)20/h2-7H,8H2,1H3.
What are the key properties of 6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one?
6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one has a molecular weight of 502.98 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one is sourced from PubChem (CID 25194311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).