3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one

C23H14Br2O8 — CID 54745952

IUPAC3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one
SMILESO=C(CBr)c1c(O)c2cc(Cc3ccc4oc(=O)c(C(=O)CBr)c(O)c4c3)ccc2oc1=O
InChIInChI=1S/C23H14Br2O8/c24-8-14(26)18-20(28)12-6-10(1-3-16(12)32-22(18)30)5-11-2-4-17-13(7-11)21(29)19(15(27)9-25)23(31)33-17/h1-4,6-7,28-29H,5,8-9H2
InChIKeyUMARYCNBLNNHGM-UHFFFAOYSA-N
MW578.17 g/mol
LogP4.06
Rot. Bonds6

About 3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one

3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one (PubChem CID 54745952) has the molecular formula C23H14Br2O8 and a molecular weight of 578.17 g/mol. Its IUPAC name is 3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one
PubChem CID54745952
Molecular FormulaC23H14Br2O8
Molecular Weight578.17 g/mol
Exact Mass575.91
IUPAC Name3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one
SMILESO=C(CBr)c1c(O)c2cc(Cc3ccc4oc(=O)c(C(=O)CBr)c(O)c4c3)ccc2oc1=O
InChIInChI=1S/C23H14Br2O8/c24-8-14(26)18-20(28)12-6-10(1-3-16(12)32-22(18)30)5-11-2-4-17-13(7-11)21(29)19(15(27)9-25)23(31)33-17/h1-4,6-7,28-29H,5,8-9H2
InChIKeyUMARYCNBLNNHGM-UHFFFAOYSA-N
XLogP4.06
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.17
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

ethane;6-ethyl-3-[1-(6-ethyl-2-oxochromen-4-yl)oxyethenyl]-4-hydroxychromen-2-one
CID 142991566
2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid
CID 54746540
4-hydroxy-3-(4-methylpent-4-enoyl)chromen-2-one
CID 153315843
3-dodecanoyl-4-hydroxychromen-2-one
CID 54695440
6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one
CID 153315855
4,7-dihydroxy-2-oxochromene-3-carboxamide
CID 54698717
2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one
CID 11279054
2-methyl-5-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxylic acid
CID 177038682
sodium 6-bromo-4-hydroxy-3-nitrochromen-2-one
CID 54710982
4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299735
4-hydroxy-3-(2-octoxyacetyl)chromen-2-one
CID 118321741
2-(4,7-dihydroxy-2-oxochromen-3-yl)-2-oxoacetamide
CID 54695489

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one (CID 54745952) is 3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one is O=C(CBr)c1c(O)c2cc(Cc3ccc4oc(=O)c(C(=O)CBr)c(O)c4c3)ccc2oc1=O.
What is the InChIKey of 3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one?
The InChIKey is UMARYCNBLNNHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Br2O8/c24-8-14(26)18-20(28)12-6-10(1-3-16(12)32-22(18)30)5-11-2-4-17-13(7-11)21(29)19(15(27)9-25)23(31)33-17/h1-4,6-7,28-29H,5,8-9H2.
What are the key properties of 3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one?
3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one has a molecular weight of 578.17 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)-6-[[3-(2-bromoacetyl)-4-hydroxy-2-oxochromen-6-yl]methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54745952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).