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

C20H25NO6 — CID 73374269

IUPACethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1CC2C(=O)CC(c3ccc(OC)cc3OC)CC2NC1=O
InChIInChI=1S/C20H25NO6/c1-4-27-20(24)15-10-14-16(21-19(15)23)7-11(8-17(14)22)13-6-5-12(25-2)9-18(13)26-3/h5-6,9,11,14-16H,4,7-8,10H2,1-3H3,(H,21,23)
InChIKeyXDOKXWXHQOAQTF-UHFFFAOYSA-N
MW375.42 g/mol
LogP1.83
Rot. Bonds5

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

ethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate (PubChem CID 73374269) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
PubChem CID73374269
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Nameethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1CC2C(=O)CC(c3ccc(OC)cc3OC)CC2NC1=O
InChIInChI=1S/C20H25NO6/c1-4-27-20(24)15-10-14-16(21-19(15)23)7-11(8-17(14)22)13-6-5-12(25-2)9-18(13)26-3/h5-6,9,11,14-16H,4,7-8,10H2,1-3H3,(H,21,23)
InChIKeyXDOKXWXHQOAQTF-UHFFFAOYSA-N
XLogP1.83
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
CID 73374268
ethyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 675136
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23053060
ethyl 4-(2,4-dimethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2860304
ethyl (4S,5R,6S)-6-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6551834
butyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7451999
ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate
CID 67205661
ethyl (1S,6R)-6-(2,4-dimethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801471
ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3288610
diethyl (4R,6R,7R)-4-(2,4-dimethoxyphenyl)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 100879628
ethyl 4-(2,4-dimethoxyphenyl)-2-ethylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3563043
ethyl (4R,5R)-4-(2,4-dimethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40899763

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate (CID 73374269) is ethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate is CCOC(=O)C1CC2C(=O)CC(c3ccc(OC)cc3OC)CC2NC1=O.
What is the InChIKey of ethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate?
The InChIKey is XDOKXWXHQOAQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-4-27-20(24)15-10-14-16(21-19(15)23)7-11(8-17(14)22)13-6-5-12(25-2)9-18(13)26-3/h5-6,9,11,14-16H,4,7-8,10H2,1-3H3,(H,21,23).
What are the key properties of ethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate?
ethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate is sourced from PubChem (CID 73374269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).