4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one

C28H22O9 — CID 54676700

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one
SMILESCOc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC
InChIInChI=1S/C28H22O9/c1-33-19-12-14(13-20(34-2)26(19)35-3)21(22-24(29)15-8-4-6-10-17(15)36-27(22)31)23-25(30)16-9-5-7-11-18(16)37-28(23)32/h4-13,21,29-30H,1-3H3
InChIKeyFEGBZMSYCBDCJE-UHFFFAOYSA-N
MW502.48 g/mol
LogP4.52
Rot. Bonds6

About 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one (PubChem CID 54676700) has the molecular formula C28H22O9 and a molecular weight of 502.48 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one
PubChem CID54676700
Molecular FormulaC28H22O9
Molecular Weight502.48 g/mol
Exact Mass502.13
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one
SMILESCOc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC
InChIInChI=1S/C28H22O9/c1-33-19-12-14(13-20(34-2)26(19)35-3)21(22-24(29)15-8-4-6-10-17(15)36-27(22)31)23-25(30)16-9-5-7-11-18(16)37-28(23)32/h4-13,21,29-30H,1-3H3
InChIKeyFEGBZMSYCBDCJE-UHFFFAOYSA-N
XLogP4.52
TPSA128.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one (CID 54676700) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one is COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one?
The InChIKey is FEGBZMSYCBDCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O9/c1-33-19-12-14(13-20(34-2)26(19)35-3)21(22-24(29)15-8-4-6-10-17(15)36-27(22)31)23-25(30)16-9-5-7-11-18(16)37-28(23)32/h4-13,21,29-30H,1-3H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one has a molecular weight of 502.48 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one is sourced from PubChem (CID 54676700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).