7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one

C16H10Br2O3 — CID 16518107

IUPAC7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one
SMILESO=c1cc(COc2ccccc2Br)c2ccc(Br)cc2o1
InChIInChI=1S/C16H10Br2O3/c17-11-5-6-12-10(7-16(19)21-15(12)8-11)9-20-14-4-2-1-3-13(14)18/h1-8H,9H2
InChIKeyZBSPBPGPCBCESY-UHFFFAOYSA-N
MW410.06 g/mol
LogP4.90
Rot. Bonds3

About 7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one

7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one (PubChem CID 16518107) has the molecular formula C16H10Br2O3 and a molecular weight of 410.06 g/mol. Its IUPAC name is 7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one
PubChem CID16518107
Molecular FormulaC16H10Br2O3
Molecular Weight410.06 g/mol
Exact Mass407.90
IUPAC Name7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one
SMILESO=c1cc(COc2ccccc2Br)c2ccc(Br)cc2o1
InChIInChI=1S/C16H10Br2O3/c17-11-5-6-12-10(7-16(19)21-15(12)8-11)9-20-14-4-2-1-3-13(14)18/h1-8H,9H2
InChIKeyZBSPBPGPCBCESY-UHFFFAOYSA-N
XLogP4.90
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.06
LogP ≤ 54.90
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

4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 16518094
4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3390826
4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one
CID 7815926
6-bromo-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
CID 25194101
(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 16513467
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate
CID 30425853
4-[(2-acetylphenoxy)methyl]-7-methylchromen-2-one
CID 7859252
(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
CID 27982038
(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate
CID 30423185
4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one
CID 8512465
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55310867

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one?
The IUPAC name of 7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one (CID 16518107) is 7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one.
What is the SMILES notation for 7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one?
The canonical SMILES for 7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one is O=c1cc(COc2ccccc2Br)c2ccc(Br)cc2o1.
What is the InChIKey of 7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one?
The InChIKey is ZBSPBPGPCBCESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2O3/c17-11-5-6-12-10(7-16(19)21-15(12)8-11)9-20-14-4-2-1-3-13(14)18/h1-8H,9H2.
What are the key properties of 7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one?
7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one has a molecular weight of 410.06 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one is sourced from PubChem (CID 16518107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).