ethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate

C20H20O3 — CID 139257220

IUPACethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C20H20O3/c1-2-23-20(22)18-17-11-7-6-10-15(17)13-16(19(18)21)12-14-8-4-3-5-9-14/h3-11,16,18H,2,12-13H2,1H3
InChIKeyMILRHIXPQLZWPK-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.32
Rot. Bonds4

About ethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate

ethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate (PubChem CID 139257220) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
PubChem CID139257220
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Nameethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(Cc2ccccc2)Cc2ccccc21
InChIInChI=1S/C20H20O3/c1-2-23-20(22)18-17-11-7-6-10-15(17)13-16(19(18)21)12-14-8-4-3-5-9-14/h3-11,16,18H,2,12-13H2,1H3
InChIKeyMILRHIXPQLZWPK-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

alpha-Naphthaleneacetic acid, ethyl ester
CID 62428
4-Biphenylylacetic acid ethyl ester
CID 26436
Ethyl 2-naphthylacetate
CID 256821
Ethyl acetylphenylacetate
CID 95389
Ethyl diphenylacetate
CID 226748
1,2,3,4-Tetrahydro-2-carbomethoxy-1-oxonaphthalene
CID 344494
Ethyl beta-oxo-alpha-phenylbenzenebutanoate
CID 95325
Q186 4-(Bis(ethoxycarbonyl)methyl)-1,2-naphthoquinone
CID 502621
2-Phenylbutyric anhydride
CID 102641
Diethyl 9,10-dihydro-9,10-ethanoanthracene-11,11-dicarboxylate
CID 3485889
Ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate
CID 10490780
Methyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 11701169

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate (CID 139257220) is ethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate is CCOC(=O)C1C(=O)C(Cc2ccccc2)Cc2ccccc21.
What is the InChIKey of ethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate?
The InChIKey is MILRHIXPQLZWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-2-23-20(22)18-17-11-7-6-10-15(17)13-16(19(18)21)12-14-8-4-3-5-9-14/h3-11,16,18H,2,12-13H2,1H3.
What are the key properties of ethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate?
ethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 139257220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).