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

C31H20O6 — CID 54695479

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-phenylphenyl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc(-c2ccccc2)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C31H20O6/c32-28-21-10-4-6-12-23(21)36-30(34)26(28)25(20-16-14-19(15-17-20)18-8-2-1-3-9-18)27-29(33)22-11-5-7-13-24(22)37-31(27)35/h1-17,25,32-33H
InChIKeyQTIUFAAOBONXEO-UHFFFAOYSA-N
MW488.50 g/mol
LogP6.16
Rot. Bonds4

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

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-phenylphenyl)methyl]chromen-2-one (PubChem CID 54695479) has the molecular formula C31H20O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-phenylphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-phenylphenyl)methyl]chromen-2-one
PubChem CID54695479
Molecular FormulaC31H20O6
Molecular Weight488.50 g/mol
Exact Mass488.13
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-phenylphenyl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc(-c2ccccc2)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C31H20O6/c32-28-21-10-4-6-12-23(21)36-30(34)26(28)25(20-16-14-19(15-17-20)18-8-2-1-3-9-18)27-29(33)22-11-5-7-13-24(22)37-31(27)35/h1-17,25,32-33H
InChIKeyQTIUFAAOBONXEO-UHFFFAOYSA-N
XLogP6.16
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 56.16
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-phenylphenyl)methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-phenylphenyl)methyl]chromen-2-one (CID 54695479) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-phenylphenyl)methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-phenylphenyl)methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-phenylphenyl)methyl]chromen-2-one is O=c1oc2ccccc2c(O)c1C(c1ccc(-c2ccccc2)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-phenylphenyl)methyl]chromen-2-one?
The InChIKey is QTIUFAAOBONXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20O6/c32-28-21-10-4-6-12-23(21)36-30(34)26(28)25(20-16-14-19(15-17-20)18-8-2-1-3-9-18)27-29(33)22-11-5-7-13-24(22)37-31(27)35/h1-17,25,32-33H.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-phenylphenyl)methyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-phenylphenyl)methyl]chromen-2-one has a molecular weight of 488.50 g/mol, XLogP of 6.16, 4 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-phenylphenyl)methyl]chromen-2-one is sourced from PubChem (CID 54695479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).