6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

C16H11BrO4 — CID 28812131

IUPAC6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2cc(=O)c3cc(Br)ccc3o2)ccc1O
InChIInChI=1S/C16H11BrO4/c1-20-16-6-9(2-4-12(16)18)15-8-13(19)11-7-10(17)3-5-14(11)21-15/h2-8,18H,1H3
InChIKeyNUBGWIBNLNNWRR-UHFFFAOYSA-N
MW347.16 g/mol
LogP3.94
Rot. Bonds2

About 6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (PubChem CID 28812131) has the molecular formula C16H11BrO4 and a molecular weight of 347.16 g/mol. Its IUPAC name is 6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
PubChem CID28812131
Molecular FormulaC16H11BrO4
Molecular Weight347.16 g/mol
Exact Mass345.98
IUPAC Name6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2cc(=O)c3cc(Br)ccc3o2)ccc1O
InChIInChI=1S/C16H11BrO4/c1-20-16-6-9(2-4-12(16)18)15-8-13(19)11-7-10(17)3-5-14(11)21-15/h2-8,18H,1H3
InChIKeyNUBGWIBNLNNWRR-UHFFFAOYSA-N
XLogP3.94
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
The IUPAC name of 6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (CID 28812131) is 6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
The canonical SMILES for 6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one is COc1cc(-c2cc(=O)c3cc(Br)ccc3o2)ccc1O.
What is the InChIKey of 6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
The InChIKey is NUBGWIBNLNNWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO4/c1-20-16-6-9(2-4-12(16)18)15-8-13(19)11-7-10(17)3-5-14(11)21-15/h2-8,18H,1H3.
What are the key properties of 6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?
6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one has a molecular weight of 347.16 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 28812131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).