2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione

C19H18O4 — CID 102142041

IUPAC2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione
SMILESCCC1(CC)Oc2cc3cc4c(cc3cc2O1)C(=O)CCC4=O
InChIInChI=1S/C19H18O4/c1-3-19(4-2)22-17-9-11-7-13-14(16(21)6-5-15(13)20)8-12(11)10-18(17)23-19/h7-10H,3-6H2,1-2H3
InChIKeyLZLHTJHLXYSQNK-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.29
Rot. Bonds2

About 2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione

2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione (PubChem CID 102142041) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione.

Molecular Properties

Compound Name2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione
PubChem CID102142041
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione
SMILESCCC1(CC)Oc2cc3cc4c(cc3cc2O1)C(=O)CCC4=O
InChIInChI=1S/C19H18O4/c1-3-19(4-2)22-17-9-11-7-13-14(16(21)6-5-15(13)20)8-12(11)10-18(17)23-19/h7-10H,3-6H2,1-2H3
InChIKeyLZLHTJHLXYSQNK-UHFFFAOYSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Related Compounds

2,2-diethyl-1,3-dioxocane-4,8-dione
CID 70532987
2,2-diethylcyclopentane-1,3-dione
CID 10464532
propane;6,6',7,7'-tetrahydroxy-4,4'-spirobi[2,3-dihydronaphthalene]-1,1'-dione
CID 153405569
2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one
CID 25094513
2-ethyl-5,6-dihydrocyclopenta[b]thiophen-4-one
CID 83905534
5,6-diethyl-2,3-dihydroinden-1-one
CID 22238300
(2S)-6-amino-2-ethyl-2-methyl-3H-chromen-4-one
CID 25417253
2,2-diethyl-6-isocyano-3H-chromen-4-one
CID 159214413
ethyl 2-hydroxy-4-oxo-3H-benzo[g]chromene-2-carboxylate
CID 14376499
6,7-dihydroxy-2,3-dihydrochromen-4-one
CID 23244452
2,2-diethyl-7-fluoro-3H-chromen-4-one
CID 67362507
3-butyl-3-ethyl-8,9-dihydro-2H-cyclopenta[h][1,4]benzodioxin-7-one
CID 170729376

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione?
The IUPAC name of 2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione (CID 102142041) is 2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione.
What is the SMILES notation for 2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione?
The canonical SMILES for 2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione is CCC1(CC)Oc2cc3cc4c(cc3cc2O1)C(=O)CCC4=O.
What is the InChIKey of 2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione?
The InChIKey is LZLHTJHLXYSQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-3-19(4-2)22-17-9-11-7-13-14(16(21)6-5-15(13)20)8-12(11)10-18(17)23-19/h7-10H,3-6H2,1-2H3.
What are the key properties of 2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione?
2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione has a molecular weight of 310.35 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-7,8-dihydronaphtho[6,7-f][1,3]benzodioxole-6,9-dione is sourced from PubChem (CID 102142041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).