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

C19H18O3 — CID 102165448

IUPACethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESCCOC(=O)C1CC(c2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C19H18O3/c1-2-22-19(21)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(17)20/h3-11,16-17H,2,12H2,1H3
InChIKeyOYPATKDBVGBXGY-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.58
Rot. Bonds3

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

ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate (PubChem CID 102165448) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate
PubChem CID102165448
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Nameethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESCCOC(=O)C1CC(c2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C19H18O3/c1-2-22-19(21)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(17)20/h3-11,16-17H,2,12H2,1H3
InChIKeyOYPATKDBVGBXGY-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.58
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

diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
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CID 102165445
ethyl (3R,5R)-1-methyl-4-oxo-5-phenylpiperidine-3-carboxylate
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ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate
CID 102511368
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate
CID 15314819
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569

Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate?
The IUPAC name of ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate (CID 102165448) is ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate?
The canonical SMILES for ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate is CCOC(=O)C1CC(c2ccccc2)c2ccccc2C1=O.
What is the InChIKey of ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate?
The InChIKey is OYPATKDBVGBXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-2-22-19(21)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(17)20/h3-11,16-17H,2,12H2,1H3.
What are the key properties of ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate?
ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate is sourced from PubChem (CID 102165448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).