1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione

C26H26O8 — CID 24750378

IUPAC1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione
SMILESCOc1cc(C(=O)CC(=O)c2ccc(OC)c(OC)c2O)cc(OCc2ccccc2)c1OC
InChIInChI=1S/C26H26O8/c1-30-21-11-10-18(24(29)26(21)33-4)20(28)14-19(27)17-12-22(31-2)25(32-3)23(13-17)34-15-16-8-6-5-7-9-16/h5-13,29H,14-15H2,1-4H3
InChIKeyHSXJWJYFYOLGJK-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.46
Rot. Bonds11

About 1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione

1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione (PubChem CID 24750378) has the molecular formula C26H26O8 and a molecular weight of 466.49 g/mol. Its IUPAC name is 1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione
PubChem CID24750378
Molecular FormulaC26H26O8
Molecular Weight466.49 g/mol
Exact Mass466.16
IUPAC Name1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione
SMILESCOc1cc(C(=O)CC(=O)c2ccc(OC)c(OC)c2O)cc(OCc2ccccc2)c1OC
InChIInChI=1S/C26H26O8/c1-30-21-11-10-18(24(29)26(21)33-4)20(28)14-19(27)17-12-22(31-2)25(32-3)23(13-17)34-15-16-8-6-5-7-9-16/h5-13,29H,14-15H2,1-4H3
InChIKeyHSXJWJYFYOLGJK-UHFFFAOYSA-N
XLogP4.46
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 10741488
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione
CID 10119740
3,4,5-trimethoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4938028
1-(3-methoxy-4-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4049023
2-phenylmethoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 1328288
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460
1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one
CID 14873626
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960600
[2-(4-methoxy-3-phenylmethoxyphenyl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 101165003
4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione (CID 24750378) is 1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione is COc1cc(C(=O)CC(=O)c2ccc(OC)c(OC)c2O)cc(OCc2ccccc2)c1OC.
What is the InChIKey of 1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione?
The InChIKey is HSXJWJYFYOLGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O8/c1-30-21-11-10-18(24(29)26(21)33-4)20(28)14-19(27)17-12-22(31-2)25(32-3)23(13-17)34-15-16-8-6-5-7-9-16/h5-13,29H,14-15H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione?
1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione has a molecular weight of 466.49 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 24750378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).