6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one

C16H9Br3O4 — CID 46928809

IUPAC6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one
SMILESCOc1cc2occ(-c3cc(Br)c(O)c(Br)c3)c(=O)c2cc1Br
InChIInChI=1S/C16H9Br3O4/c1-22-14-5-13-8(4-10(14)17)15(20)9(6-23-13)7-2-11(18)16(21)12(19)3-7/h2-6,21H,1H3
InChIKeyYTIRJYMPGJRFNL-UHFFFAOYSA-N
MW504.96 g/mol
LogP5.46
Rot. Bonds2

About 6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one

6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one (PubChem CID 46928809) has the molecular formula C16H9Br3O4 and a molecular weight of 504.96 g/mol. Its IUPAC name is 6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one.

Molecular Properties

Compound Name6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one
PubChem CID46928809
Molecular FormulaC16H9Br3O4
Molecular Weight504.96 g/mol
Exact Mass501.81
IUPAC Name6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one
SMILESCOc1cc2occ(-c3cc(Br)c(O)c(Br)c3)c(=O)c2cc1Br
InChIInChI=1S/C16H9Br3O4/c1-22-14-5-13-8(4-10(14)17)15(20)9(6-23-13)7-2-11(18)16(21)12(19)3-7/h2-6,21H,1H3
InChIKeyYTIRJYMPGJRFNL-UHFFFAOYSA-N
XLogP5.46
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.96
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-6,7-dimethoxychromen-4-one
CID 67762458
7-hydroxy-3-(3-hydroxy-5-methoxyphenyl)-6-methoxychromen-4-one
CID 16743458
3-(3,4-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
CID 631176
7-methoxy-3-(4-methoxyphenyl)-6-methylchromen-4-one
CID 57363360
3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one
CID 21270169
6,7-dimethoxy-3-(3-methoxyphenyl)chromen-4-one
CID 15228899
7-hydroxy-6-methoxy-3-(2,3,5,6-tetradeuterio-4-methoxyphenyl)chromen-4-one
CID 169433907
6-hydroxy-7-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
CID 15485381
6-bromo-7-hydroxy-3-phenylchromen-4-one
CID 68946045
5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 10830108
6-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-7-methylchromen-4-one
CID 42604870
6-ethyl-7-methoxy-3-(4-methylphenyl)chromen-4-one
CID 58480721

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one?
The IUPAC name of 6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one (CID 46928809) is 6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one.
What is the SMILES notation for 6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one?
The canonical SMILES for 6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one is COc1cc2occ(-c3cc(Br)c(O)c(Br)c3)c(=O)c2cc1Br.
What is the InChIKey of 6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one?
The InChIKey is YTIRJYMPGJRFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br3O4/c1-22-14-5-13-8(4-10(14)17)15(20)9(6-23-13)7-2-11(18)16(21)12(19)3-7/h2-6,21H,1H3.
What are the key properties of 6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one?
6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one has a molecular weight of 504.96 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3,5-dibromo-4-hydroxyphenyl)-7-methoxychromen-4-one is sourced from PubChem (CID 46928809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).