4-[(4-bromophenoxy)methyl]-7-methylchromen-2-one

C17H13BrO3 — CID 25146131

IUPAC4-[(4-bromophenoxy)methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(COc3ccc(Br)cc3)cc(=O)oc2c1
InChIInChI=1S/C17H13BrO3/c1-11-2-7-15-12(9-17(19)21-16(15)8-11)10-20-14-5-3-13(18)4-6-14/h2-9H,10H2,1H3
InChIKeyLEDGXHZZJCZZLA-UHFFFAOYSA-N
MW345.19 g/mol
LogP4.44
Rot. Bonds3

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

4-[(4-bromophenoxy)methyl]-7-methylchromen-2-one (PubChem CID 25146131) has the molecular formula C17H13BrO3 and a molecular weight of 345.19 g/mol. Its IUPAC name is 4-[(4-bromophenoxy)methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[(4-bromophenoxy)methyl]-7-methylchromen-2-one
PubChem CID25146131
Molecular FormulaC17H13BrO3
Molecular Weight345.19 g/mol
Exact Mass344.00
IUPAC Name4-[(4-bromophenoxy)methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(COc3ccc(Br)cc3)cc(=O)oc2c1
InChIInChI=1S/C17H13BrO3/c1-11-2-7-15-12(9-17(19)21-16(15)8-11)10-20-14-5-3-13(18)4-6-14/h2-9H,10H2,1H3
InChIKeyLEDGXHZZJCZZLA-UHFFFAOYSA-N
XLogP4.44
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenoxy)methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[(4-bromophenoxy)methyl]-7-methylchromen-2-one (CID 25146131) is 4-[(4-bromophenoxy)methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[(4-bromophenoxy)methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[(4-bromophenoxy)methyl]-7-methylchromen-2-one is Cc1ccc2c(COc3ccc(Br)cc3)cc(=O)oc2c1.
What is the InChIKey of 4-[(4-bromophenoxy)methyl]-7-methylchromen-2-one?
The InChIKey is LEDGXHZZJCZZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3/c1-11-2-7-15-12(9-17(19)21-16(15)8-11)10-20-14-5-3-13(18)4-6-14/h2-9H,10H2,1H3.
What are the key properties of 4-[(4-bromophenoxy)methyl]-7-methylchromen-2-one?
4-[(4-bromophenoxy)methyl]-7-methylchromen-2-one has a molecular weight of 345.19 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenoxy)methyl]-7-methylchromen-2-one is sourced from PubChem (CID 25146131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).