1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

C18H18O7 — CID 11221700

IUPAC1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C18H18O7/c1-22-13-6-5-10(7-12(13)19)16(20)17(21)11-8-14(23-2)18(25-4)15(9-11)24-3/h5-9,19H,1-4H3
InChIKeyACLNEXXYOZWNJP-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.49
Rot. Bonds7

About 1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (PubChem CID 11221700) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
PubChem CID11221700
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C18H18O7/c1-22-13-6-5-10(7-12(13)19)16(20)17(21)11-8-14(23-2)18(25-4)15(9-11)24-3/h5-9,19H,1-4H3
InChIKeyACLNEXXYOZWNJP-UHFFFAOYSA-N
XLogP2.49
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (CID 11221700) is 1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is COc1ccc(C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O.
What is the InChIKey of 1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The InChIKey is ACLNEXXYOZWNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-22-13-6-5-10(7-12(13)19)16(20)17(21)11-8-14(23-2)18(25-4)15(9-11)24-3/h5-9,19H,1-4H3.
What are the key properties of 1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione has a molecular weight of 346.34 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 11221700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).