ethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate

C20H18O5 — CID 69264177

IUPACethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)C1C(=O)CCc2cc(-c3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C20H18O5/c1-2-23-20(22)19-15-6-3-12(9-14(15)4-7-16(19)21)13-5-8-17-18(10-13)25-11-24-17/h3,5-6,8-10,19H,2,4,7,11H2,1H3
InChIKeyNAOUDRDDUXEFMC-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.24
Rot. Bonds3

About ethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate

ethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate (PubChem CID 69264177) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is ethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
PubChem CID69264177
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Nameethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)C1C(=O)CCc2cc(-c3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C20H18O5/c1-2-23-20(22)19-15-6-3-12(9-14(15)4-7-16(19)21)13-5-8-17-18(10-13)25-11-24-17/h3,5-6,8-10,19H,2,4,7,11H2,1H3
InChIKeyNAOUDRDDUXEFMC-UHFFFAOYSA-N
XLogP3.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R)-2-oxo-6-phenyl-3,4-dihydro-1H-naphthalene-1-carboxylate
CID 124637729
(3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid
CID 70954103
5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one
CID 11242192
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4522614
ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate
CID 136823046
ethyl 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carboxylate
CID 83985310
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
ethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-7-carboxylate
CID 134123121
diethyl (1S,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51394789
ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate
CID 71285314
ethyl (6S,7S)-7-hydroxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinoline-6-carboxylate
CID 6710088
ethyl 2-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)acetate
CID 146232024

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate?
The IUPAC name of ethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate (CID 69264177) is ethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate is CCOC(=O)C1C(=O)CCc2cc(-c3ccc4c(c3)OCO4)ccc21.
What is the InChIKey of ethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate?
The InChIKey is NAOUDRDDUXEFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-2-23-20(22)19-15-6-3-12(9-14(15)4-7-16(19)21)13-5-8-17-18(10-13)25-11-24-17/h3,5-6,8-10,19H,2,4,7,11H2,1H3.
What are the key properties of ethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate?
ethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 69264177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).