ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate

C19H19NO4 — CID 22507161

IUPACethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccc(OC)cc2CN1c1ccccc1
InChIInChI=1S/C19H19NO4/c1-3-24-19(22)17-18(21)16-10-9-15(23-2)11-13(16)12-20(17)14-7-5-4-6-8-14/h4-11,17H,3,12H2,1-2H3
InChIKeyZCGOMXZZBDJXBF-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.83
Rot. Bonds4

About ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate

ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate (PubChem CID 22507161) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate
PubChem CID22507161
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccc(OC)cc2CN1c1ccccc1
InChIInChI=1S/C19H19NO4/c1-3-24-19(22)17-18(21)16-10-9-15(23-2)11-13(16)12-20(17)14-7-5-4-6-8-14/h4-11,17H,3,12H2,1-2H3
InChIKeyZCGOMXZZBDJXBF-UHFFFAOYSA-N
XLogP2.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.83
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 2-benzyl-4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-3-carboxylate
CID 58629605
ethyl 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carboxylate
CID 83985310
ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
CID 98108126
ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
CID 16640024
methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate
CID 46945912
diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate
CID 86332149
benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 171988343
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 163595725
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
ethyl 2-(2-ethyl-6-methoxy-1-oxo-3,4-dihydronaphthalen-2-yl)acetate
CID 71062915

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate (CID 22507161) is ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate is CCOC(=O)C1C(=O)c2ccc(OC)cc2CN1c1ccccc1.
What is the InChIKey of ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate?
The InChIKey is ZCGOMXZZBDJXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-24-19(22)17-18(21)16-10-9-15(23-2)11-13(16)12-20(17)14-7-5-4-6-8-14/h4-11,17H,3,12H2,1-2H3.
What are the key properties of ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate?
ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate is sourced from PubChem (CID 22507161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).