1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione

C20H22O6 — CID 126457801

IUPAC1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
SMILESCCOc1cc(C(=O)C(=O)c2ccc(OC)c(OCC)c2)ccc1OC
InChIInChI=1S/C20H22O6/c1-5-25-17-11-13(7-9-15(17)23-3)19(21)20(22)14-8-10-16(24-4)18(12-14)26-6-2/h7-12H,5-6H2,1-4H3
InChIKeyWTDSIHIDRQKUHD-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.57
Rot. Bonds9

About 1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione

1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione (PubChem CID 126457801) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
PubChem CID126457801
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
SMILESCCOc1cc(C(=O)C(=O)c2ccc(OC)c(OCC)c2)ccc1OC
InChIInChI=1S/C20H22O6/c1-5-25-17-11-13(7-9-15(17)23-3)19(21)20(22)14-8-10-16(24-4)18(12-14)26-6-2/h7-12H,5-6H2,1-4H3
InChIKeyWTDSIHIDRQKUHD-UHFFFAOYSA-N
XLogP3.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
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

ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
3-ethoxy-4-methoxybenzoate
CID 7020473
1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
CID 85391342
(3-ethoxy-4-methoxyphenyl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 69205784
bis(3,4-diethoxyphenyl)methanone
CID 135325793
3,4,5-triethoxy-N'-(3-ethoxy-4-methoxybenzoyl)benzohydrazide
CID 24537475
(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate
CID 8764026
3-ethoxy-4-methoxy-N-prop-2-ynylbenzamide
CID 18109976
N-[(2S)-butan-2-yl]-3-ethoxy-4-methoxybenzamide
CID 94335981
(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methanone
CID 14297393
2-(4-ethoxy-3-methylphenyl)-2-oxoacetamide
CID 116924441
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione (CID 126457801) is 1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione is CCOc1cc(C(=O)C(=O)c2ccc(OC)c(OCC)c2)ccc1OC.
What is the InChIKey of 1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione?
The InChIKey is WTDSIHIDRQKUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-5-25-17-11-13(7-9-15(17)23-3)19(21)20(22)14-8-10-16(24-4)18(12-14)26-6-2/h7-12H,5-6H2,1-4H3.
What are the key properties of 1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione?
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione has a molecular weight of 358.39 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 126457801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).