2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C20H22INO4 — CID 7087523

IUPAC2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(I)c1
InChIInChI=1S/C20H22INO4/c1-12-17(20(24)26-10-9-25-2)18(13-5-3-6-14(21)11-13)19-15(22-12)7-4-8-16(19)23/h3,5-6,11,17-18H,4,7-10H2,1-2H3/t17?,18-/m0/s1
InChIKeyJCEBLLACLNVWSJ-ZVAWYAOSSA-N
MW467.30 g/mol
LogP3.66
Rot. Bonds5

About 2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7087523) has the molecular formula C20H22INO4 and a molecular weight of 467.30 g/mol. Its IUPAC name is 2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7087523
Molecular FormulaC20H22INO4
Molecular Weight467.30 g/mol
Exact Mass467.06
IUPAC Name2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(I)c1
InChIInChI=1S/C20H22INO4/c1-12-17(20(24)26-10-9-25-2)18(13-5-3-6-14(21)11-13)19-15(22-12)7-4-8-16(19)23/h3,5-6,11,17-18H,4,7-10H2,1-2H3/t17?,18-/m0/s1
InChIKeyJCEBLLACLNVWSJ-ZVAWYAOSSA-N
XLogP3.66
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propyl (4R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7066119
2-ethoxyethyl (4R)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7312921
2-methoxyethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087559
2-phenylethyl (4S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967703
propyl (4R)-4-(3-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089262
propyl (4S)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089129
2-ethoxyethyl (4R)-4-(4-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7230293
2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7113836
2-phenoxyethyl (4R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102642
2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102643
ethyl (4S)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089370
2-methoxyethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087696

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7087523) is 2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(I)c1.
What is the InChIKey of 2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is JCEBLLACLNVWSJ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H22INO4/c1-12-17(20(24)26-10-9-25-2)18(13-5-3-6-14(21)11-13)19-15(22-12)7-4-8-16(19)23/h3,5-6,11,17-18H,4,7-10H2,1-2H3/t17?,18-/m0/s1.
What are the key properties of 2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 467.30 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7087523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).