ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C20H23NO4 — CID 748524

IUPACethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C20H23NO4/c1-3-14-19(20(24)25-4-2)17(12-8-10-13(22)11-9-12)18-15(21-14)6-5-7-16(18)23/h8-11,17,21-22H,3-7H2,1-2H3/t17-/m0/s1
InChIKeyBQDWJUIBZHJYRR-KRWDZBQOSA-N
MW341.41 g/mol
LogP3.31
Rot. Bonds4

About ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 748524) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID748524
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C20H23NO4/c1-3-14-19(20(24)25-4-2)17(12-8-10-13(22)11-9-12)18-15(21-14)6-5-7-16(18)23/h8-11,17,21-22H,3-7H2,1-2H3/t17-/m0/s1
InChIKeyBQDWJUIBZHJYRR-KRWDZBQOSA-N
XLogP3.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3339437
ethyl (4S)-4-(3-bromo-4-methoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1048631
ethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1099650
ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2763934
ethyl (4S)-4-(2,4-dichlorophenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1099630
ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123195
ethyl 4-(2,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847639
9-(4-hydroxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 704566
ethyl (4R)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981105
2-ethoxyethyl (4R)-4-(4-ethylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399207
ethyl (4R)-2-ethyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099383
2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1087381

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 748524) is ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)cc1.
What is the InChIKey of ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is BQDWJUIBZHJYRR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-14-19(20(24)25-4-2)17(12-8-10-13(22)11-9-12)18-15(21-14)6-5-7-16(18)23/h8-11,17,21-22H,3-7H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 748524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).