2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one

C22H26O9 — CID 139980177

IUPAC2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one
SMILESCOc1ccc(C2(OC)CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2)cc1OC
InChIInChI=1S/C22H26O9/c1-24-14-9-8-12(10-15(14)25-2)22(30-7)11-13(23)16-17(26-3)19(27-4)21(29-6)20(28-5)18(16)31-22/h8-10H,11H2,1-7H3
InChIKeyYZXOGGWXCKMOGT-UHFFFAOYSA-N
MW434.44 g/mol
LogP3.20
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one

2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one (PubChem CID 139980177) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one
PubChem CID139980177
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one
SMILESCOc1ccc(C2(OC)CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2)cc1OC
InChIInChI=1S/C22H26O9/c1-24-14-9-8-12(10-15(14)25-2)22(30-7)11-13(23)16-17(26-3)19(27-4)21(29-6)20(28-5)18(16)31-22/h8-10H,11H2,1-7H3
InChIKeyYZXOGGWXCKMOGT-UHFFFAOYSA-N
XLogP3.20
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 161109582
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CID 70470330
4,5,6,7-tetramethoxy-2,2-dimethyl-1-benzofuran-3-one
CID 139807141
(3R,4R)-5,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-one
CID 72707434
[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-trimethylsilane
CID 10711399
5-(3,4-dimethoxyphenyl)-9-methoxy-[1]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 162850692
(11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one
CID 90655939
2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168597747
methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 86045599
(3aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6a-tetrahydrocyclopenta[b]furan-2,6-dione
CID 102024333
5-amino-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-methylfuran-3-one
CID 90081326
3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 54094400

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one (CID 139980177) is 2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one is COc1ccc(C2(OC)CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one?
The InChIKey is YZXOGGWXCKMOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O9/c1-24-14-9-8-12(10-15(14)25-2)22(30-7)11-13(23)16-17(26-3)19(27-4)21(29-6)20(28-5)18(16)31-22/h8-10H,11H2,1-7H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one?
2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one has a molecular weight of 434.44 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one is sourced from PubChem (CID 139980177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).