3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

C25H14Br2O7 — CID 54732573

IUPAC3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1cc(Br)cc(Br)c1O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H14Br2O7/c26-11-9-14(21(28)15(27)10-11)18(19-22(29)12-5-1-3-7-16(12)33-24(19)31)20-23(30)13-6-2-4-8-17(13)34-25(20)32/h1-10,18,28-30H
InChIKeyCEMHHBKMGGBSJS-UHFFFAOYSA-N
MW586.19 g/mol
LogP5.72
Rot. Bonds3

About 3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (PubChem CID 54732573) has the molecular formula C25H14Br2O7 and a molecular weight of 586.19 g/mol. Its IUPAC name is 3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
PubChem CID54732573
Molecular FormulaC25H14Br2O7
Molecular Weight586.19 g/mol
Exact Mass583.91
IUPAC Name3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1cc(Br)cc(Br)c1O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H14Br2O7/c26-11-9-14(21(28)15(27)10-11)18(19-22(29)12-5-1-3-7-16(12)33-24(19)31)20-23(30)13-6-2-4-8-17(13)34-25(20)32/h1-10,18,28-30H
InChIKeyCEMHHBKMGGBSJS-UHFFFAOYSA-N
XLogP5.72
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.19
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one
CID 137083141
3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54679848
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one
CID 139833899
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one
CID 54725152
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-pyridin-2-ylmethyl]chromen-2-one
CID 54682197
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one
CID 100934836
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one
CID 54675815
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
CID 118855499
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one
CID 54680129
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (CID 54732573) is 3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1C(c1cc(Br)cc(Br)c1O)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The InChIKey is CEMHHBKMGGBSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Br2O7/c26-11-9-14(21(28)15(27)10-11)18(19-22(29)12-5-1-3-7-16(12)33-24(19)31)20-23(30)13-6-2-4-8-17(13)34-25(20)32/h1-10,18,28-30H.
What are the key properties of 3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one has a molecular weight of 586.19 g/mol, XLogP of 5.72, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54732573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).