ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate

C19H23NO5 — CID 73374268

IUPACethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1CC2C(=O)CC(c3ccccc3OC)CC2NC1=O
InChIInChI=1S/C19H23NO5/c1-3-25-19(23)14-10-13-15(20-18(14)22)8-11(9-16(13)21)12-6-4-5-7-17(12)24-2/h4-7,11,13-15H,3,8-10H2,1-2H3,(H,20,22)
InChIKeyWOSGJWUQOHSWEW-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.83
Rot. Bonds4

About ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate

ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate (PubChem CID 73374268) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
PubChem CID73374268
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Nameethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1CC2C(=O)CC(c3ccccc3OC)CC2NC1=O
InChIInChI=1S/C19H23NO5/c1-3-25-19(23)14-10-13-15(20-18(14)22)8-11(9-16(13)21)12-6-4-5-7-17(12)24-2/h4-7,11,13-15H,3,8-10H2,1-2H3,(H,20,22)
InChIKeyWOSGJWUQOHSWEW-UHFFFAOYSA-N
XLogP1.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
CID 73358168
ethyl (3R,4S)-4-(2-methoxyphenyl)-2,6-dioxopiperidine-3-carboxylate
CID 70454520
ethyl 6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864928
ethyl 4-(2-methoxyphenyl)-1-methylpyrrolidine-3-carboxylate
CID 134162395
ethyl 4,6-bis(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 91653457
(4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid
CID 177360993
methyl (2S,4R)-4-(2-methoxyphenyl)piperidine-2-carboxylate
CID 96530315
ethyl 4-[[3-(2-methoxyphenyl)cyclobutyl]amino]butanoate
CID 64577929
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741205
diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate
CID 124566665
diethyl (4S,6S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433393
diethyl (4S,6R,7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433391

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate (CID 73374268) is ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate is CCOC(=O)C1CC2C(=O)CC(c3ccccc3OC)CC2NC1=O.
What is the InChIKey of ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate?
The InChIKey is WOSGJWUQOHSWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-3-25-19(23)14-10-13-15(20-18(14)22)8-11(9-16(13)21)12-6-4-5-7-17(12)24-2/h4-7,11,13-15H,3,8-10H2,1-2H3,(H,20,22).
What are the key properties of ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate?
ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate is sourced from PubChem (CID 73374268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).