3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

C25H16O8 — CID 54695589

IUPAC3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc(O)c(O)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H16O8/c26-15-10-9-12(11-16(15)27)19(20-22(28)13-5-1-3-7-17(13)32-24(20)30)21-23(29)14-6-2-4-8-18(14)33-25(21)31/h1-11,19,26-29H
InChIKeyORWZLFWKVFUBIL-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.90
Rot. Bonds3

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

3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (PubChem CID 54695589) has the molecular formula C25H16O8 and a molecular weight of 444.40 g/mol. Its IUPAC name is 3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
PubChem CID54695589
Molecular FormulaC25H16O8
Molecular Weight444.40 g/mol
Exact Mass444.08
IUPAC Name3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc(O)c(O)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H16O8/c26-15-10-9-12(11-16(15)27)19(20-22(28)13-5-1-3-7-17(13)32-24(20)30)21-23(29)14-6-2-4-8-18(14)33-25(21)31/h1-11,19,26-29H
InChIKeyORWZLFWKVFUBIL-UHFFFAOYSA-N
XLogP3.90
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 59746836
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683
N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
CID 58550677
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one
CID 137083141
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one
CID 54680129
4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
CID 54679257
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one
CID 139833895
3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 134091551
3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one
CID 54738681
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-pyridin-2-ylmethyl]chromen-2-one
CID 54682197

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (CID 54695589) is 3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1C(c1ccc(O)c(O)c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The InChIKey is ORWZLFWKVFUBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O8/c26-15-10-9-12(11-16(15)27)19(20-22(28)13-5-1-3-7-17(13)32-24(20)30)21-23(29)14-6-2-4-8-18(14)33-25(21)31/h1-11,19,26-29H.
What are the key properties of 3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one has a molecular weight of 444.40 g/mol, XLogP of 3.90, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54695589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).