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

C28H22O7 — CID 139833899

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one
SMILESCC(C)Oc1ccccc1C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C28H22O7/c1-15(2)33-19-12-6-3-9-16(19)22(23-25(29)17-10-4-7-13-20(17)34-27(23)31)24-26(30)18-11-5-8-14-21(18)35-28(24)32/h3-15,22,29-30H,1-2H3
InChIKeyVYYQNZIMNOQNGY-UHFFFAOYSA-N
MW470.48 g/mol
LogP5.28
Rot. Bonds5

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

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one (PubChem CID 139833899) has the molecular formula C28H22O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one
PubChem CID139833899
Molecular FormulaC28H22O7
Molecular Weight470.48 g/mol
Exact Mass470.14
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one
SMILESCC(C)Oc1ccccc1C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C28H22O7/c1-15(2)33-19-12-6-3-9-16(19)22(23-25(29)17-10-4-7-13-20(17)34-27(23)31)24-26(30)18-11-5-8-14-21(18)35-28(24)32/h3-15,22,29-30H,1-2H3
InChIKeyVYYQNZIMNOQNGY-UHFFFAOYSA-N
XLogP5.28
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one
CID 100934836
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one
CID 54725152
3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54732573
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
N-[(4-hydroxy-2-oxochromen-3-yl)-(2-methoxyphenyl)methyl]acetamide
CID 102027817
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one
CID 137083141
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-pyridin-2-ylmethyl]chromen-2-one
CID 54682197
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
CID 135015440
4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
CID 102418785

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one (CID 139833899) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one is CC(C)Oc1ccccc1C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one?
The InChIKey is VYYQNZIMNOQNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O7/c1-15(2)33-19-12-6-3-9-16(19)22(23-25(29)17-10-4-7-13-20(17)34-27(23)31)24-26(30)18-11-5-8-14-21(18)35-28(24)32/h3-15,22,29-30H,1-2H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one has a molecular weight of 470.48 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one is sourced from PubChem (CID 139833899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).