3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C24H27Cl2NO6 — CID 51683181

IUPAC3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H27Cl2NO6/c1-5-32-8-9-33-24(30)19-13(3)27-17-10-12(2)18(23(29)31-4)22(28)21(17)20(19)14-6-7-15(25)16(26)11-14/h6-7,11-12,18,20,27H,5,8-10H2,1-4H3/t12-,18+,20-/m1/s1
InChIKeyJWAITRIPKWQICF-CCMJGWDWSA-N
MW496.39 g/mol
LogP4.19
Rot. Bonds7

About 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51683181) has the molecular formula C24H27Cl2NO6 and a molecular weight of 496.39 g/mol. Its IUPAC name is 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51683181
Molecular FormulaC24H27Cl2NO6
Molecular Weight496.39 g/mol
Exact Mass495.12
IUPAC Name3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H27Cl2NO6/c1-5-32-8-9-33-24(30)19-13(3)27-17-10-12(2)18(23(29)31-4)22(28)21(17)20(19)14-6-7-15(25)16(26)11-14/h6-7,11-12,18,20,27H,5,8-10H2,1-4H3/t12-,18+,20-/m1/s1
InChIKeyJWAITRIPKWQICF-CCMJGWDWSA-N
XLogP4.19
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-O-(2-ethoxyethyl) 6-O-methyl (4R,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51683182
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28718843
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51706676
3-O-(2-ethoxyethyl) 6-O-methyl (4R,6S,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51706677
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51706674
3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28698638
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6R,7S)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28698625
6-O-methyl 3-O-propan-2-yl (4R,6S,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049533
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406673
6-O-methyl 3-O-propyl (4S,6S,7S)-4-(4-chloro-3-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048890
3-O-(2-methoxyethyl) 6-O-methyl 2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158512
6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666436

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51683181) is 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is JWAITRIPKWQICF-CCMJGWDWSA-N. The full InChI is InChI=1S/C24H27Cl2NO6/c1-5-32-8-9-33-24(30)19-13(3)27-17-10-12(2)18(23(29)31-4)22(28)21(17)20(19)14-6-7-15(25)16(26)11-14/h6-7,11-12,18,20,27H,5,8-10H2,1-4H3/t12-,18+,20-/m1/s1.
What are the key properties of 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 496.39 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-ethoxyethyl) 6-O-methyl (4S,6S,7R)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51683181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).