4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one

C26H18O6 — CID 54706563

IUPAC4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1Cc1cccc(Cc2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C26H18O6/c27-23-17-8-1-3-10-21(17)31-25(29)19(23)13-15-6-5-7-16(12-15)14-20-24(28)18-9-2-4-11-22(18)32-26(20)30/h1-12,27-28H,13-14H2
InChIKeyCZVUOUUGJVTHGL-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.49
Rot. Bonds4

About 4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one

4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one (PubChem CID 54706563) has the molecular formula C26H18O6 and a molecular weight of 426.42 g/mol. Its IUPAC name is 4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
PubChem CID54706563
Molecular FormulaC26H18O6
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1Cc1cccc(Cc2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C26H18O6/c27-23-17-8-1-3-10-21(17)31-25(29)19(23)13-15-6-5-7-16(12-15)14-20-24(28)18-9-2-4-11-22(18)32-26(20)30/h1-12,27-28H,13-14H2
InChIKeyCZVUOUUGJVTHGL-UHFFFAOYSA-N
XLogP4.49
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(3-methylphenyl)methyl]chromen-2-one
CID 173160792
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674
3-benzyl-4,7-dihydroxychromen-2-one
CID 54682330
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one
CID 54733322
2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 150421612
4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
CID 172712410
CID 172712410
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54690322

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one (CID 54706563) is 4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one is O=c1oc2ccccc2c(O)c1Cc1cccc(Cc2c(O)c3ccccc3oc2=O)c1.
What is the InChIKey of 4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one?
The InChIKey is CZVUOUUGJVTHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O6/c27-23-17-8-1-3-10-21(17)31-25(29)19(23)13-15-6-5-7-16(12-15)14-20-24(28)18-9-2-4-11-22(18)32-26(20)30/h1-12,27-28H,13-14H2.
What are the key properties of 4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one?
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one has a molecular weight of 426.42 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one is sourced from PubChem (CID 54706563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).