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

C21H25NO4 — CID 1099650

IUPACethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC
InChIInChI=1S/C21H25NO4/c1-4-14-20(21(24)26-5-2)18(13-9-6-7-12-17(13)25-3)19-15(22-14)10-8-11-16(19)23/h6-7,9,12,18,22H,4-5,8,10-11H2,1-3H3/t18-/m0/s1
InChIKeyGMMXRBKMKLBEGT-SFHVURJKSA-N
MW355.43 g/mol
LogP3.62
Rot. Bonds5

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

ethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1099650) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1099650
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC
InChIInChI=1S/C21H25NO4/c1-4-14-20(21(24)26-5-2)18(13-9-6-7-12-17(13)25-3)19-15(22-14)10-8-11-16(19)23/h6-7,9,12,18,22H,4-5,8,10-11H2,1-3H3/t18-/m0/s1
InChIKeyGMMXRBKMKLBEGT-SFHVURJKSA-N
XLogP3.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl 4-(2,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847639
ethyl (4R)-2-ethyl-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099396
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-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 748524
ethyl (4S)-4-(2,4-dichlorophenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1099630
ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3339437
ethyl 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 11539200
ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848187
ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1367562
ethyl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4058936
4-(2-ethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3142548
2-ethoxyethyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847969

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1099650) is ethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC.
What is the InChIKey of ethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is GMMXRBKMKLBEGT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-14-20(21(24)26-5-2)18(13-9-6-7-12-17(13)25-3)19-15(22-14)10-8-11-16(19)23/h6-7,9,12,18,22H,4-5,8,10-11H2,1-3H3/t18-/m0/s1.
What are the key properties of ethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1099650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).