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

C17H13BrO3 — CID 46847345

IUPAC3-(3-bromo-4-methoxyphenyl)-6-methylchromen-2-one
SMILESCOc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1Br
InChIInChI=1S/C17H13BrO3/c1-10-3-5-15-12(7-10)8-13(17(19)21-15)11-4-6-16(20-2)14(18)9-11/h3-9H,1-2H3
InChIKeyVDJROBVELNDISM-UHFFFAOYSA-N
MW345.19 g/mol
LogP4.54
Rot. Bonds2

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

3-(3-bromo-4-methoxyphenyl)-6-methylchromen-2-one (PubChem CID 46847345) has the molecular formula C17H13BrO3 and a molecular weight of 345.19 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-6-methylchromen-2-one.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-6-methylchromen-2-one
PubChem CID46847345
Molecular FormulaC17H13BrO3
Molecular Weight345.19 g/mol
Exact Mass344.00
IUPAC Name3-(3-bromo-4-methoxyphenyl)-6-methylchromen-2-one
SMILESCOc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1Br
InChIInChI=1S/C17H13BrO3/c1-10-3-5-15-12(7-10)8-13(17(19)21-15)11-4-6-16(20-2)14(18)9-11/h3-9H,1-2H3
InChIKeyVDJROBVELNDISM-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 3-(3-bromo-4-methoxyphenyl)-6-methylchromen-2-one?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-6-methylchromen-2-one (CID 46847345) is 3-(3-bromo-4-methoxyphenyl)-6-methylchromen-2-one.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-6-methylchromen-2-one?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-6-methylchromen-2-one is COc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-6-methylchromen-2-one?
The InChIKey is VDJROBVELNDISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3/c1-10-3-5-15-12(7-10)8-13(17(19)21-15)11-4-6-16(20-2)14(18)9-11/h3-9H,1-2H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-6-methylchromen-2-one?
3-(3-bromo-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 3-(3-bromo-4-methoxyphenyl)-6-methylchromen-2-one is sourced from PubChem (CID 46847345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).