3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C24H28ClNO7 — CID 51467113

IUPAC3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1
InChIInChI=1S/C24H28ClNO7/c1-6-32-16-10-13(9-14(25)21(16)27)19-18(24(30)33-7-2)12(4)26-15-8-11(3)17(23(29)31-5)22(28)20(15)19/h9-11,17,19,26-27H,6-8H2,1-5H3/t11-,17-,19+/m0/s1
InChIKeyRJGYGRAMFSJMLH-WOVYWWTOSA-N
MW477.94 g/mol
LogP3.62
Rot. Bonds6

About 3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51467113) has the molecular formula C24H28ClNO7 and a molecular weight of 477.94 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51467113
Molecular FormulaC24H28ClNO7
Molecular Weight477.94 g/mol
Exact Mass477.16
IUPAC Name3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1
InChIInChI=1S/C24H28ClNO7/c1-6-32-16-10-13(9-14(25)21(16)27)19-18(24(30)33-7-2)12(4)26-15-8-11(3)17(23(29)31-5)22(28)20(15)19/h9-11,17,19,26-27H,6-8H2,1-5H3/t11-,17-,19+/m0/s1
InChIKeyRJGYGRAMFSJMLH-WOVYWWTOSA-N
XLogP3.62
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.94
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 4646779
3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28700806
3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407136
3-O-[(2S)-butan-2-yl] 6-O-methyl (4R,6R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666322
3-O-ethyl 6-O-methyl (4S,6S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 94249682
6-O-methyl 3-O-propan-2-yl (4R,6S,7S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51562436
3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559496
3-O-ethyl 6-O-methyl (4S,6R,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28701079
3-O-ethyl 6-O-methyl 4-(4-acetyloxy-3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322566
3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 94232245
3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406402
3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406399

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51467113) is 3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1.
What is the InChIKey of 3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is RJGYGRAMFSJMLH-WOVYWWTOSA-N. The full InChI is InChI=1S/C24H28ClNO7/c1-6-32-16-10-13(9-14(25)21(16)27)19-18(24(30)33-7-2)12(4)26-15-8-11(3)17(23(29)31-5)22(28)20(15)19/h9-11,17,19,26-27H,6-8H2,1-5H3/t11-,17-,19+/m0/s1.
What are the key properties of 3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 477.94 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51467113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).