6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one

C17H11BrCl2O3 — CID 2121650

IUPAC6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one
SMILESCc1c(COc2ccc(Cl)cc2Cl)oc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H11BrCl2O3/c1-9-16(8-22-15-5-3-11(19)7-13(15)20)23-14-4-2-10(18)6-12(14)17(9)21/h2-7H,8H2,1H3
InChIKeyJKZHTJXAZOFZBM-UHFFFAOYSA-N
MW414.08 g/mol
LogP5.75
Rot. Bonds3

About 6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one

6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one (PubChem CID 2121650) has the molecular formula C17H11BrCl2O3 and a molecular weight of 414.08 g/mol. Its IUPAC name is 6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one
PubChem CID2121650
Molecular FormulaC17H11BrCl2O3
Molecular Weight414.08 g/mol
Exact Mass411.93
IUPAC Name6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one
SMILESCc1c(COc2ccc(Cl)cc2Cl)oc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H11BrCl2O3/c1-9-16(8-22-15-5-3-11(19)7-13(15)20)23-14-4-2-10(18)6-12(14)17(9)21/h2-7H,8H2,1H3
InChIKeyJKZHTJXAZOFZBM-UHFFFAOYSA-N
XLogP5.75
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.08
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one?
The IUPAC name of 6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one (CID 2121650) is 6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one.
What is the SMILES notation for 6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one?
The canonical SMILES for 6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one is Cc1c(COc2ccc(Cl)cc2Cl)oc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one?
The InChIKey is JKZHTJXAZOFZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2O3/c1-9-16(8-22-15-5-3-11(19)7-13(15)20)23-14-4-2-10(18)6-12(14)17(9)21/h2-7H,8H2,1H3.
What are the key properties of 6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one?
6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one has a molecular weight of 414.08 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2,4-dichlorophenoxy)methyl]-3-methylchromen-4-one is sourced from PubChem (CID 2121650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).