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

C28H22O6 — CID 54677783

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-ylphenyl)methyl]chromen-2-one
SMILESCC(C)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C28H22O6/c1-15(2)16-11-13-17(14-12-16)22(23-25(29)18-7-3-5-9-20(18)33-27(23)31)24-26(30)19-8-4-6-10-21(19)34-28(24)32/h3-15,22,29-30H,1-2H3
InChIKeyHJFQCLUSKVFGHQ-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.61
Rot. Bonds4

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

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-ylphenyl)methyl]chromen-2-one (PubChem CID 54677783) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-ylphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-ylphenyl)methyl]chromen-2-one
PubChem CID54677783
Molecular FormulaC28H22O6
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-ylphenyl)methyl]chromen-2-one
SMILESCC(C)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C28H22O6/c1-15(2)16-11-13-17(14-12-16)22(23-25(29)18-7-3-5-9-20(18)33-27(23)31)24-26(30)19-8-4-6-10-21(19)34-28(24)32/h3-15,22,29-30H,1-2H3
InChIKeyHJFQCLUSKVFGHQ-UHFFFAOYSA-N
XLogP5.61
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.61
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-propan-2-ylphenyl)methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-ylphenyl)methyl]chromen-2-one (CID 54677783) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-ylphenyl)methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-ylphenyl)methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-ylphenyl)methyl]chromen-2-one is CC(C)c1ccc(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-propan-2-ylphenyl)methyl]chromen-2-one?
The InChIKey is HJFQCLUSKVFGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O6/c1-15(2)16-11-13-17(14-12-16)22(23-25(29)18-7-3-5-9-20(18)33-27(23)31)24-26(30)19-8-4-6-10-21(19)34-28(24)32/h3-15,22,29-30H,1-2H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-ylphenyl)methyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-ylphenyl)methyl]chromen-2-one has a molecular weight of 454.48 g/mol, XLogP of 5.61, 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-propan-2-ylphenyl)methyl]chromen-2-one is sourced from PubChem (CID 54677783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).