ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate

C22H20O4 — CID 899336

IUPACethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccc(CC)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20O4/c1-3-14-9-11-15(12-10-14)13-18-19(22(25)26-4-2)21(24)17-8-6-5-7-16(17)20(18)23/h5-12H,3-4,13H2,1-2H3
InChIKeyIJIMFOHIBAZYMA-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.73
Rot. Bonds5

About ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate

ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate (PubChem CID 899336) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate
PubChem CID899336
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Nameethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccc(CC)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20O4/c1-3-14-9-11-15(12-10-14)13-18-19(22(25)26-4-2)21(24)17-8-6-5-7-16(17)20(18)23/h5-12H,3-4,13H2,1-2H3
InChIKeyIJIMFOHIBAZYMA-UHFFFAOYSA-N
XLogP3.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 1,4-dioxo-3-[(4-propylphenyl)methyl]naphthalene-2-carboxylate
CID 91896884
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
CID 15417168
diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate
CID 139043399
diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 58659859
2-ethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
CID 14415198
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
ethyl 5,6-dimethoxy-1-oxo-3-phenylindene-2-carboxylate
CID 102411940
ethyl 2-[3-[(2,4-dimethylphenyl)methyl]-1,4-dioxonaphthalen-2-yl]acetate
CID 102511281
ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate
CID 101247408
ethyl 2-hydroxy-4-methyl-3,4-dihydronaphthalene-1-carboxylate
CID 142632126
ethyl (2R)-2-amino-2-(4-ethylphenyl)acetate
CID 93034516

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate?
The IUPAC name of ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate (CID 899336) is ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate is CCOC(=O)C1=C(Cc2ccc(CC)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate?
The InChIKey is IJIMFOHIBAZYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-3-14-9-11-15(12-10-14)13-18-19(22(25)26-4-2)21(24)17-8-6-5-7-16(17)20(18)23/h5-12H,3-4,13H2,1-2H3.
What are the key properties of ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate?
ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-ethylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate is sourced from PubChem (CID 899336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).