8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one

C17H13BrO3 — CID 46933990

IUPAC8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one
SMILESCOc1ccc(-c2cc3cc(C)cc(Br)c3oc2=O)cc1
InChIInChI=1S/C17H13BrO3/c1-10-7-12-9-14(11-3-5-13(20-2)6-4-11)17(19)21-16(12)15(18)8-10/h3-9H,1-2H3
InChIKeyQMFYGKBIXCRXNB-UHFFFAOYSA-N
MW345.19 g/mol
LogP4.54
Rot. Bonds2

About 8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one

8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one (PubChem CID 46933990) has the molecular formula C17H13BrO3 and a molecular weight of 345.19 g/mol. Its IUPAC name is 8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one.

Molecular Properties

Compound Name8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one
PubChem CID46933990
Molecular FormulaC17H13BrO3
Molecular Weight345.19 g/mol
Exact Mass344.00
IUPAC Name8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one
SMILESCOc1ccc(-c2cc3cc(C)cc(Br)c3oc2=O)cc1
InChIInChI=1S/C17H13BrO3/c1-10-7-12-9-14(11-3-5-13(20-2)6-4-11)17(19)21-16(12)15(18)8-10/h3-9H,1-2H3
InChIKeyQMFYGKBIXCRXNB-UHFFFAOYSA-N
XLogP4.54
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 54.54
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 8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one?
The IUPAC name of 8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one (CID 46933990) is 8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one.
What is the SMILES notation for 8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one?
The canonical SMILES for 8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one is COc1ccc(-c2cc3cc(C)cc(Br)c3oc2=O)cc1.
What is the InChIKey of 8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one?
The InChIKey is QMFYGKBIXCRXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3/c1-10-7-12-9-14(11-3-5-13(20-2)6-4-11)17(19)21-16(12)15(18)8-10/h3-9H,1-2H3.
What are the key properties of 8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one?
8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one has a molecular weight of 345.19 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(4-methoxyphenyl)-6-methylchromen-2-one is sourced from PubChem (CID 46933990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).