5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one

C39H36O13 — CID 13302213

IUPAC5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2cc(=O)c3c(OCC(O)COc4cccc5oc(-c6cc(OC)c(OC)c(OC)c6)cc(=O)c45)cccc3o2)cc(OC)c1OC
InChIInChI=1S/C39H36O13/c1-43-32-13-21(14-33(44-2)38(32)47-5)30-17-24(41)36-26(9-7-11-28(36)51-30)49-19-23(40)20-50-27-10-8-12-29-37(27)25(42)18-31(52-29)22-15-34(45-3)39(48-6)35(16-22)46-4/h7-18,23,40H,19-20H2,1-6H3
InChIKeyFMGCMYIUFCKKEH-UHFFFAOYSA-N
MW712.70 g/mol
LogP6.10
Rot. Bonds14

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

5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 13302213) has the molecular formula C39H36O13 and a molecular weight of 712.70 g/mol. Its IUPAC name is 5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID13302213
Molecular FormulaC39H36O13
Molecular Weight712.70 g/mol
Exact Mass712.22
IUPAC Name5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(-c2cc(=O)c3c(OCC(O)COc4cccc5oc(-c6cc(OC)c(OC)c(OC)c6)cc(=O)c45)cccc3o2)cc(OC)c1OC
InChIInChI=1S/C39H36O13/c1-43-32-13-21(14-33(44-2)38(32)47-5)30-17-24(41)36-26(9-7-11-28(36)51-30)49-19-23(40)20-50-27-10-8-12-29-37(27)25(42)18-31(52-29)22-15-34(45-3)39(48-6)35(16-22)46-4/h7-18,23,40H,19-20H2,1-6H3
InChIKeyFMGCMYIUFCKKEH-UHFFFAOYSA-N
XLogP6.10
TPSA154.49 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.70
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

5-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 18761939
[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate
CID 71413141
7-ethoxy-5-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 72703441
3-(3,4,5-trimethoxyphenyl)benzo[f]chromen-1-one
CID 5073343
sodium;5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 132968098
2-[4-[(2R)-2-hydroxypentoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one
CID 159111191
[4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-5-yl] acetate
CID 71403984
2-[4-(2,3-dihydroxypropoxy)phenyl]-5-methoxy-7-methylchromen-4-one
CID 130230703
2-(3,4-dichlorophenyl)-5-methoxychromen-4-one
CID 10041721
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 100995351
ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 162212037
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 44562556

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The IUPAC name of 5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 13302213) is 5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The canonical SMILES for 5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(-c2cc(=O)c3c(OCC(O)COc4cccc5oc(-c6cc(OC)c(OC)c(OC)c6)cc(=O)c45)cccc3o2)cc(OC)c1OC.
What is the InChIKey of 5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The InChIKey is FMGCMYIUFCKKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36O13/c1-43-32-13-21(14-33(44-2)38(32)47-5)30-17-24(41)36-26(9-7-11-28(36)51-30)49-19-23(40)20-50-27-10-8-12-29-37(27)25(42)18-31(52-29)22-15-34(45-3)39(48-6)35(16-22)46-4/h7-18,23,40H,19-20H2,1-6H3.
What are the key properties of 5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 712.70 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl]oxypropoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 13302213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).