2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate

C21H21NO5 — CID 53092714

IUPAC2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCCOCCOC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12
InChIInChI=1S/C21H21NO5/c1-3-26-12-13-27-21(24)19-14-22(15-8-10-16(25-2)11-9-15)20(23)18-7-5-4-6-17(18)19/h4-11,14H,3,12-13H2,1-2H3
InChIKeyDDXSRHVPHQKMDL-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.19
Rot. Bonds7

About 2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate

2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate (PubChem CID 53092714) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
PubChem CID53092714
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCCOCCOC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12
InChIInChI=1S/C21H21NO5/c1-3-26-12-13-27-21(24)19-14-22(15-8-10-16(25-2)11-9-15)20(23)18-7-5-4-6-17(18)19/h4-11,14H,3,12-13H2,1-2H3
InChIKeyDDXSRHVPHQKMDL-UHFFFAOYSA-N
XLogP3.19
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 46391480
pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092757
pyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 46391481
N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 4653931
4-(4-ethylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)isoquinolin-1-one
CID 22549537
N-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 22549553
N-ethyl-2-(4-methoxyphenyl)-N-(2-methylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549573
2-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)isoquinolin-1-one
CID 14891733
2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide
CID 22549580
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 177224176
(4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate
CID 53092798
propyl 1-(4-methoxyphenyl)pyrrolo[2,3-c]pyridine-3-carboxylate
CID 170985030

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of 2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate (CID 53092714) is 2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for 2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate is CCOCCOC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12.
What is the InChIKey of 2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is DDXSRHVPHQKMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-26-12-13-27-21(24)19-14-22(15-8-10-16(25-2)11-9-15)20(23)18-7-5-4-6-17(18)19/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of 2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 53092714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).