2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C23H29NO4 — CID 51400475

IUPAC2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(C)c1
InChIInChI=1S/C23H29NO4/c1-14-7-6-8-16(11-14)20-19(22(26)28-10-9-27-5)15(2)24-17-12-23(3,4)13-18(25)21(17)20/h6-8,11,20,24H,9-10,12-13H2,1-5H3/t20-/m0/s1
InChIKeyQVPVPQXVRXVGDH-FQEVSTJZSA-N
MW383.49 g/mol
LogP3.79
Rot. Bonds5

About 2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 51400475) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID51400475
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(C)c1
InChIInChI=1S/C23H29NO4/c1-14-7-6-8-16(11-14)20-19(22(26)28-10-9-27-5)15(2)24-17-12-23(3,4)13-18(25)21(17)20/h6-8,11,20,24H,9-10,12-13H2,1-5H3/t20-/m0/s1
InChIKeyQVPVPQXVRXVGDH-FQEVSTJZSA-N
XLogP3.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-methoxyethyl (4R)-4-(3-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989678
propyl (4R)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989640
2-methoxyethyl (4R)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989672
2-ethoxyethyl (4R)-4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989347
2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2866240
2-phenylethyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872905
2-phenylethyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122631
ethyl (4S)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099369
2-phenylethyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1110419
pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989588
pentyl (4S)-4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989407
prop-2-enyl (4R)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989523

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 51400475) is 2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(C)c1.
What is the InChIKey of 2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is QVPVPQXVRXVGDH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29NO4/c1-14-7-6-8-16(11-14)20-19(22(26)28-10-9-27-5)15(2)24-17-12-23(3,4)13-18(25)21(17)20/h6-8,11,20,24H,9-10,12-13H2,1-5H3/t20-/m0/s1.
What are the key properties of 2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 51400475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).