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

C16H8Br3ClO3 — CID 25194314

IUPAC6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
SMILESO=c1cc(COc2c(Br)cc(Br)cc2Br)c2cc(Cl)ccc2o1
InChIInChI=1S/C16H8Br3ClO3/c17-9-4-12(18)16(13(19)5-9)22-7-8-3-15(21)23-14-2-1-10(20)6-11(8)14/h1-6H,7H2
InChIKeyDKDWSPDXYZJHIG-UHFFFAOYSA-N
MW523.40 g/mol
LogP6.31
Rot. Bonds3

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

6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one (PubChem CID 25194314) has the molecular formula C16H8Br3ClO3 and a molecular weight of 523.40 g/mol. Its IUPAC name is 6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
PubChem CID25194314
Molecular FormulaC16H8Br3ClO3
Molecular Weight523.40 g/mol
Exact Mass519.77
IUPAC Name6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
SMILESO=c1cc(COc2c(Br)cc(Br)cc2Br)c2cc(Cl)ccc2o1
InChIInChI=1S/C16H8Br3ClO3/c17-9-4-12(18)16(13(19)5-9)22-7-8-3-15(21)23-14-2-1-10(20)6-11(8)14/h1-6H,7H2
InChIKeyDKDWSPDXYZJHIG-UHFFFAOYSA-N
XLogP6.31
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.40
LogP ≤ 56.31
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-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
CID 25194311
4-(bromomethyl)-6-chlorochromen-2-one
CID 12936141
4-[(2,4-dichlorophenoxy)methyl]-6-methoxychromen-2-one
CID 25154800
4-[[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]methyl]-6-chlorochromen-2-one
CID 46702559
4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7185179
4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one
CID 7858868
7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one
CID 16518107
2-(6-chloro-2-oxochromen-4-yl)oxyacetic acid
CID 170530315
4-(5-aminopentoxy)-6-chlorochromen-2-one
CID 11173576
4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3390826
1,3-dibromo-2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745268

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one?
The IUPAC name of 6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one (CID 25194314) is 6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one.
What is the SMILES notation for 6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one?
The canonical SMILES for 6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one is O=c1cc(COc2c(Br)cc(Br)cc2Br)c2cc(Cl)ccc2o1.
What is the InChIKey of 6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one?
The InChIKey is DKDWSPDXYZJHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br3ClO3/c17-9-4-12(18)16(13(19)5-9)22-7-8-3-15(21)23-14-2-1-10(20)6-11(8)14/h1-6H,7H2.
What are the key properties of 6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one?
6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one has a molecular weight of 523.40 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one is sourced from PubChem (CID 25194314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).