ethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate

C21H23NO3 — CID 54572662

IUPACethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate
SMILESCCOC(=O)CC1(c2ccccc2)C(=O)N(CC)Cc2ccccc21
InChIInChI=1S/C21H23NO3/c1-3-22-15-16-10-8-9-13-18(16)21(20(22)24,14-19(23)25-4-2)17-11-6-5-7-12-17/h5-13H,3-4,14-15H2,1-2H3
InChIKeyZYKKTCQCQKZHDR-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.29
Rot. Bonds5

About ethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate

ethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate (PubChem CID 54572662) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate
PubChem CID54572662
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate
SMILESCCOC(=O)CC1(c2ccccc2)C(=O)N(CC)Cc2ccccc21
InChIInChI=1S/C21H23NO3/c1-3-22-15-16-10-8-9-13-18(16)21(20(22)24,14-19(23)25-4-2)17-11-6-5-7-12-17/h5-13H,3-4,14-15H2,1-2H3
InChIKeyZYKKTCQCQKZHDR-UHFFFAOYSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-phenyl-1-(phenylmethyl)-4-piperidinecarboxylate
CID 418389
(3R,4R)-1-Benzyl-3-phenyl-piperidine-4-carboxylic acid ethyl ester
CID 16682153
Ethyl 1-(4-methoxy-4-oxobutanoyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate
CID 23723860
[3-Methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]methyl 2-phenylacetate
CID 56682429
Ethyl 1-[2-(2-phenylethyl)benzoyl]-4-piperidinecarboxylate
CID 2978108
Ethyl 4-(2-methoxyethyl)-1-[(3'-methylbiphenyl-2-yl)carbonyl]piperidine-4-carboxylate
CID 16192242
2-[3-Methyl-2-(2-phenylacetyl)-1,4-dihydroisoquinolin-3-yl]ethyl 2-phenylacetate
CID 54753099
Spiro(isoquinoline-4(1H),4'-(4H)pyran)-1,3(2H)-dione, 2',3',5',6'-tetrahydro-2-allyl-2',6'-dimethyl-
CID 203047
2-[(4-phenyltetrahydro-2H-pyran-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline
CID 27455995
ethyl 2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70694139
cis-(1S,2R)-2-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 145974303
Ethyl 1-(4-methoxy-4-oxobutanoyl)-4-phenylpiperidine-4-carboxylate
CID 172433888

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate?
The IUPAC name of ethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate (CID 54572662) is ethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate?
The canonical SMILES for ethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate is CCOC(=O)CC1(c2ccccc2)C(=O)N(CC)Cc2ccccc21.
What is the InChIKey of ethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate?
The InChIKey is ZYKKTCQCQKZHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-22-15-16-10-8-9-13-18(16)21(20(22)24,14-19(23)25-4-2)17-11-6-5-7-12-17/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of ethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate?
ethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate has a molecular weight of 337.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethyl-3-oxo-4-phenyl-1H-isoquinolin-4-yl)acetate is sourced from PubChem (CID 54572662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).