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

C26H18O6 — CID 54690225

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylphenyl)methyl]chromen-2-one
SMILESCc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C26H18O6/c1-14-10-12-15(13-11-14)20(21-23(27)16-6-2-4-8-18(16)31-25(21)29)22-24(28)17-7-3-5-9-19(17)32-26(22)30/h2-13,20,27-28H,1H3
InChIKeyWFUFWBKEAWXSJX-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.80
Rot. Bonds3

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

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylphenyl)methyl]chromen-2-one (PubChem CID 54690225) has the molecular formula C26H18O6 and a molecular weight of 426.42 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylphenyl)methyl]chromen-2-one
PubChem CID54690225
Molecular FormulaC26H18O6
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylphenyl)methyl]chromen-2-one
SMILESCc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C26H18O6/c1-14-10-12-15(13-11-14)20(21-23(27)16-6-2-4-8-18(16)31-25(21)29)22-24(28)17-7-3-5-9-19(17)32-26(22)30/h2-13,20,27-28H,1H3
InChIKeyWFUFWBKEAWXSJX-UHFFFAOYSA-N
XLogP4.80
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylphenyl)methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylphenyl)methyl]chromen-2-one (CID 54690225) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylphenyl)methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylphenyl)methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylphenyl)methyl]chromen-2-one is Cc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylphenyl)methyl]chromen-2-one?
The InChIKey is WFUFWBKEAWXSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O6/c1-14-10-12-15(13-11-14)20(21-23(27)16-6-2-4-8-18(16)31-25(21)29)22-24(28)17-7-3-5-9-19(17)32-26(22)30/h2-13,20,27-28H,1H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylphenyl)methyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylphenyl)methyl]chromen-2-one has a molecular weight of 426.42 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-methylphenyl)methyl]chromen-2-one is sourced from PubChem (CID 54690225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).