5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione

C15H14O5 — CID 10636032

IUPAC5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione
SMILESCCC(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C15H14O5/c1-4-9(16)8-7-10(17)13-11(19-2)5-6-12(20-3)14(13)15(8)18/h5-7H,4H2,1-3H3
InChIKeyGWHQAWQSSXMGET-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.99
Rot. Bonds4

About 5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione

5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione (PubChem CID 10636032) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is 5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione
PubChem CID10636032
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione
SMILESCCC(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C15H14O5/c1-4-9(16)8-7-10(17)13-11(19-2)5-6-12(20-3)14(13)15(8)18/h5-7H,4H2,1-3H3
InChIKeyGWHQAWQSSXMGET-UHFFFAOYSA-N
XLogP1.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-heptanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10496652
2-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-5,8-dimethoxynaphthalene-1,4-dione
CID 634823
2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 57410783
2-(ethylamino)-5,8-dimethoxynaphthalene-1,4-dione
CID 67425404
5,8-dimethoxy-2-[methylidene(2-oxopropyl)-λ4-sulfanyl]naphthalene-1,4-dione
CID 58055871
2-(1-hydroxybutan-2-ylamino)-5,8-dimethoxynaphthalene-1,4-dione
CID 72547559
2-butylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 142691059
2-(2-hydroxypropylsulfanyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 142711894
5,8-dimethoxy-2-[2-(methylamino)ethylamino]naphthalene-1,4-dione
CID 142711879
2-hexylsulfinyl-5,8-dimethoxynaphthalene-1,4-dione
CID 69187139
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione
CID 142711941

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione?
The IUPAC name of 5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione (CID 10636032) is 5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione.
What is the SMILES notation for 5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione?
The canonical SMILES for 5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione is CCC(=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O.
What is the InChIKey of 5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione?
The InChIKey is GWHQAWQSSXMGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5/c1-4-9(16)8-7-10(17)13-11(19-2)5-6-12(20-3)14(13)15(8)18/h5-7H,4H2,1-3H3.
What are the key properties of 5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione?
5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione has a molecular weight of 274.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione is sourced from PubChem (CID 10636032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).