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

C28H22O9 — CID 54725152

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one
SMILESCOc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c(OC)c1OC
InChIInChI=1S/C28H22O9/c1-33-19-13-12-16(25(34-2)26(19)35-3)20(21-23(29)14-8-4-6-10-17(14)36-27(21)31)22-24(30)15-9-5-7-11-18(15)37-28(22)32/h4-13,20,29-30H,1-3H3
InChIKeyGHWDQEFDAHDHTQ-UHFFFAOYSA-N
MW502.48 g/mol
LogP4.52
Rot. Bonds6

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

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one (PubChem CID 54725152) 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)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one
PubChem CID54725152
Molecular FormulaC28H22O9
Molecular Weight502.48 g/mol
Exact Mass502.13
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one
SMILESCOc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c(OC)c1OC
InChIInChI=1S/C28H22O9/c1-33-19-13-12-16(25(34-2)26(19)35-3)20(21-23(29)14-8-4-6-10-17(14)36-27(21)31)22-24(30)15-9-5-7-11-18(15)37-28(22)32/h4-13,20,29-30H,1-3H3
InChIKeyGHWDQEFDAHDHTQ-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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Related Compounds

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one
CID 139833899
N-[(4-hydroxy-2-oxochromen-3-yl)-(2-methoxyphenyl)methyl]acetamide
CID 102027817
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-phenylmethoxyphenyl)methyl]chromen-2-one
CID 100934836
methyl 3-(3-hydroxy-4-oxochromen-2-yl)-3-(2,3,4-trimethoxyphenyl)propanoate
CID 110207568
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54708507
4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
CID 135015440
3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54732573
4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
CID 54679257
3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one
CID 102120330
4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one
CID 59746728

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one (CID 54725152) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one is COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c(OC)c1OC.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one?
The InChIKey is GHWDQEFDAHDHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O9/c1-33-19-13-12-16(25(34-2)26(19)35-3)20(21-23(29)14-8-4-6-10-17(14)36-27(21)31)22-24(30)15-9-5-7-11-18(15)37-28(22)32/h4-13,20,29-30H,1-3H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-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)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one is sourced from PubChem (CID 54725152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).