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

C20H22INO3 — CID 6961201

IUPACethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(CC)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1I
InChIInChI=1S/C20H22INO3/c1-3-14-19(20(24)25-4-2)17(12-8-5-6-9-13(12)21)18-15(22-14)10-7-11-16(18)23/h5-6,8-9,17,19H,3-4,7,10-11H2,1-2H3/t17-,19?/m0/s1
InChIKeyMYEZZPFNJOITJZ-KKFHFHRHSA-N
MW451.30 g/mol
LogP4.43
Rot. Bonds4

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

ethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6961201) has the molecular formula C20H22INO3 and a molecular weight of 451.30 g/mol. Its IUPAC name is ethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID6961201
Molecular FormulaC20H22INO3
Molecular Weight451.30 g/mol
Exact Mass451.06
IUPAC Nameethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(CC)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1I
InChIInChI=1S/C20H22INO3/c1-3-14-19(20(24)25-4-2)17(12-8-5-6-9-13(12)21)18-15(22-14)10-7-11-16(18)23/h5-6,8-9,17,19H,3-4,7,10-11H2,1-2H3/t17-,19?/m0/s1
InChIKeyMYEZZPFNJOITJZ-KKFHFHRHSA-N
XLogP4.43
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6991680
ethyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961473
ethyl (4R)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961501
ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960661
2-ethoxyethyl (4R)-4-(4-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7230293
pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089038
2-phenoxyethyl (4R)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089670
ethyl (4S)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089370
propyl (4R)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087080
2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7113836
2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087523
benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961346

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6961201) is ethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOC(=O)C1C(CC)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1I.
What is the InChIKey of ethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is MYEZZPFNJOITJZ-KKFHFHRHSA-N. The full InChI is InChI=1S/C20H22INO3/c1-3-14-19(20(24)25-4-2)17(12-8-5-6-9-13(12)21)18-15(22-14)10-7-11-16(18)23/h5-6,8-9,17,19H,3-4,7,10-11H2,1-2H3/t17-,19?/m0/s1.
What are the key properties of ethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
ethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 451.30 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-ethyl-4-(2-iodophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6961201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).