6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one

C16H10Br2O3 — CID 86702313

IUPAC6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one
SMILESCOc1ccc(-c2cc3cc(Br)cc(Br)c3oc2=O)cc1
InChIInChI=1S/C16H10Br2O3/c1-20-12-4-2-9(3-5-12)13-7-10-6-11(17)8-14(18)15(10)21-16(13)19/h2-8H,1H3
InChIKeyRMEYCXPDCCFFHU-UHFFFAOYSA-N
MW410.06 g/mol
LogP4.99
Rot. Bonds2

About 6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one

6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one (PubChem CID 86702313) has the molecular formula C16H10Br2O3 and a molecular weight of 410.06 g/mol. Its IUPAC name is 6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one
PubChem CID86702313
Molecular FormulaC16H10Br2O3
Molecular Weight410.06 g/mol
Exact Mass407.90
IUPAC Name6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one
SMILESCOc1ccc(-c2cc3cc(Br)cc(Br)c3oc2=O)cc1
InChIInChI=1S/C16H10Br2O3/c1-20-12-4-2-9(3-5-12)13-7-10-6-11(17)8-14(18)15(10)21-16(13)19/h2-8H,1H3
InChIKeyRMEYCXPDCCFFHU-UHFFFAOYSA-N
XLogP4.99
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.06
LogP ≤ 54.99
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 6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one?
The IUPAC name of 6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one (CID 86702313) is 6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one.
What is the SMILES notation for 6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one?
The canonical SMILES for 6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one is COc1ccc(-c2cc3cc(Br)cc(Br)c3oc2=O)cc1.
What is the InChIKey of 6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one?
The InChIKey is RMEYCXPDCCFFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2O3/c1-20-12-4-2-9(3-5-12)13-7-10-6-11(17)8-14(18)15(10)21-16(13)19/h2-8H,1H3.
What are the key properties of 6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one?
6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one has a molecular weight of 410.06 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one is sourced from PubChem (CID 86702313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).