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

C24H31NO5 — CID 7331793

IUPAC2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@H]2C(=O)OCCOC)c1
InChIInChI=1S/C24H31NO5/c1-6-29-17-9-7-8-16(12-17)21-20(23(27)30-11-10-28-5)15(2)25-18-13-24(3,4)14-19(26)22(18)21/h7-9,12,20-21H,6,10-11,13-14H2,1-5H3/t20-,21+/m1/s1
InChIKeyVAAMQNIVFVAKKK-RTWAWAEBSA-N
MW413.51 g/mol
LogP4.09
Rot. Bonds7

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

2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7331793) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7331793
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@H]2C(=O)OCCOC)c1
InChIInChI=1S/C24H31NO5/c1-6-29-17-9-7-8-16(12-17)21-20(23(27)30-11-10-28-5)15(2)25-18-13-24(3,4)14-19(26)22(18)21/h7-9,12,20-21H,6,10-11,13-14H2,1-5H3/t20-,21+/m1/s1
InChIKeyVAAMQNIVFVAKKK-RTWAWAEBSA-N
XLogP4.09
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-phenoxyethyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089738
butyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089484
pentyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089082
2-phenoxyethyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089754
butyl (4R)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085754
2-methoxyethyl (4R,7S)-4-(3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090136
prop-2-enyl (4R)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7014334
prop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7012840
ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7313765
2-phenylethyl (4R)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967744
butyl (4S)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7452161
3-O-ethyl 6-O-methyl (3R,4S,6S,7R)-4-(3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
CID 7331904

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7331793) is 2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)[C@H]2C(=O)OCCOC)c1.
What is the InChIKey of 2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is VAAMQNIVFVAKKK-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H31NO5/c1-6-29-17-9-7-8-16(12-17)21-20(23(27)30-11-10-28-5)15(2)25-18-13-24(3,4)14-19(26)22(18)21/h7-9,12,20-21H,6,10-11,13-14H2,1-5H3/t20-,21+/m1/s1.
What are the key properties of 2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 413.51 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7331793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).