2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione

C16H18O4 — CID 101063620

IUPAC2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
SMILESCCC1=C(CC)C(=O)c2c(OC)cc(OC)cc2C1=O
InChIInChI=1S/C16H18O4/c1-5-10-11(6-2)16(18)14-12(15(10)17)7-9(19-3)8-13(14)20-4/h7-8H,5-6H2,1-4H3
InChIKeyYPKZLPBQPBZHEA-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.20
Rot. Bonds4

About 2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione

2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione (PubChem CID 101063620) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
PubChem CID101063620
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
SMILESCCC1=C(CC)C(=O)c2c(OC)cc(OC)cc2C1=O
InChIInChI=1S/C16H18O4/c1-5-10-11(6-2)16(18)14-12(15(10)17)7-9(19-3)8-13(14)20-4/h7-8H,5-6H2,1-4H3
InChIKeyYPKZLPBQPBZHEA-UHFFFAOYSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 14563125
3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 174622145
2-butyl-5,7-dimethoxynaphthalene-1,4-dione
CID 10683720
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate
CID 102153258
dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium
CID 70689102
2-ethyl-3,6-dimethoxynaphthalene-1,4-dione
CID 19873115
dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide
CID 70693311
1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 11394165
3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione
CID 11119876
6,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;ethane;propane
CID 143278523

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione (CID 101063620) is 2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione is CCC1=C(CC)C(=O)c2c(OC)cc(OC)cc2C1=O.
What is the InChIKey of 2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione?
The InChIKey is YPKZLPBQPBZHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-5-10-11(6-2)16(18)14-12(15(10)17)7-9(19-3)8-13(14)20-4/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione?
2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione has a molecular weight of 274.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 101063620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).