propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C24H31NO4 — CID 51399111

IUPACpropan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H31NO4/c1-7-28-19-11-9-8-10-16(19)21-20(23(27)29-14(2)3)15(4)25-17-12-24(5,6)13-18(26)22(17)21/h8-11,14,21,25H,7,12-13H2,1-6H3/t21-/m0/s1
InChIKeyCAGNQQMTBODURG-NRFANRHFSA-N
MW397.52 g/mol
LogP4.64
Rot. Bonds5

About propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 51399111) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID51399111
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namepropan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H31NO4/c1-7-28-19-11-9-8-10-16(19)21-20(23(27)29-14(2)3)15(4)25-17-12-24(5,6)13-18(26)22(17)21/h8-11,14,21,25H,7,12-13H2,1-6H3/t21-/m0/s1
InChIKeyCAGNQQMTBODURG-NRFANRHFSA-N
XLogP4.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

propan-2-yl 4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3305169
ethyl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099400
benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1105072
2-phenoxyethyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51433752
propan-2-yl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1097459
propan-2-yl 2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847643
propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122535
[(2R)-butan-2-yl] (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1039476
4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 23832825
propan-2-yl 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3145942
propan-2-yl (4S)-2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049416
2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989652

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 51399111) is propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is CAGNQQMTBODURG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31NO4/c1-7-28-19-11-9-8-10-16(19)21-20(23(27)29-14(2)3)15(4)25-17-12-24(5,6)13-18(26)22(17)21/h8-11,14,21,25H,7,12-13H2,1-6H3/t21-/m0/s1.
What are the key properties of propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 51399111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).