ethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

C24H31NO6 — CID 3105930

IUPACethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C24H31NO6/c1-8-31-23(27)18-13(2)25-15-11-24(3,4)12-16(26)20(15)19(18)14-9-10-17(28-5)22(30-7)21(14)29-6/h9-10,19,25H,8,11-12H2,1-7H3
InChIKeyCHKSZORJECBQSE-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.88
Rot. Bonds6

About ethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3105930) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is ethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID3105930
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Nameethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C24H31NO6/c1-8-31-23(27)18-13(2)25-15-11-24(3,4)12-16(26)20(15)19(18)14-9-10-17(28-5)22(30-7)21(14)29-6/h9-10,19,25H,8,11-12H2,1-7H3
InChIKeyCHKSZORJECBQSE-UHFFFAOYSA-N
XLogP3.88
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

Mls003115550
CID 323302
SJ000025081
CID 3132463
Diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
CID 3793564
9-[4-(benzyloxy)-3-ethoxyphenyl]-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CID 1022997
2-Methoxyethyl 2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2848254
Diethyl 4-(2,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1116112
methyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3139511
Methylethyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate
CID 3139535
Methylpropyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate
CID 3141205
Propyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3141210
Ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2848187
Ethyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3124301

Frequently Asked Questions

What is the IUPAC name of ethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 3105930) is ethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(OC)c1OC.
What is the InChIKey of ethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is CHKSZORJECBQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-8-31-23(27)18-13(2)25-15-11-24(3,4)12-16(26)20(15)19(18)14-9-10-17(28-5)22(30-7)21(14)29-6/h9-10,19,25H,8,11-12H2,1-7H3.
What are the key properties of ethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 429.51 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3105930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).