1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione

C17H16O6 — CID 14018354

IUPAC1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)c2ccc(OC)cc2OC)c(O)c1
InChIInChI=1S/C17H16O6/c1-21-10-4-6-12(14(18)8-10)16(19)17(20)13-7-5-11(22-2)9-15(13)23-3/h4-9,18H,1-3H3
InChIKeyYZNOELAVLYCIAL-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.48
Rot. Bonds6

About 1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione

1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione (PubChem CID 14018354) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
PubChem CID14018354
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)c2ccc(OC)cc2OC)c(O)c1
InChIInChI=1S/C17H16O6/c1-21-10-4-6-12(14(18)8-10)16(19)17(20)13-7-5-11(22-2)9-15(13)23-3/h4-9,18H,1-3H3
InChIKeyYZNOELAVLYCIAL-UHFFFAOYSA-N
XLogP2.48
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoate
CID 6947027
tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
CID 102421540
1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 643011
(2,4-dimethoxybenzoyl)oxycarbonyl 2,4-dimethoxybenzoate
CID 171476388
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)-2-methoxyprop-2-en-1-one
CID 162917164
(2-hydroxy-4-methoxyphenyl)-oxomethanesulfonic acid
CID 141261385
ethane;2-hydroxy-4-methoxy-N,N-dimethylbenzamide
CID 144990982
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
CID 158809754

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione (CID 14018354) is 1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione is COc1ccc(C(=O)C(=O)c2ccc(OC)cc2OC)c(O)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione?
The InChIKey is YZNOELAVLYCIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-21-10-4-6-12(14(18)8-10)16(19)17(20)13-7-5-11(22-2)9-15(13)23-3/h4-9,18H,1-3H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione?
1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione has a molecular weight of 316.31 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 14018354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).