prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate

C25H31NO4 — CID 7290574

IUPACprop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESC=CCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC(C)C
InChIInChI=1S/C25H31NO4/c1-7-12-29-24(28)21-16(4)26-18-13-25(5,6)14-19(27)23(18)22(21)17-10-8-9-11-20(17)30-15(2)3/h7-11,15,21-22H,1,12-14H2,2-6H3/t21?,22-/m0/s1
InChIKeyHNECDGOOWUBNSB-KEKNWZKVSA-N
MW409.53 g/mol
LogP5.02
Rot. Bonds6

About prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate

prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7290574) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7290574
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Nameprop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESC=CCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC(C)C
InChIInChI=1S/C25H31NO4/c1-7-12-29-24(28)21-16(4)26-18-13-25(5,6)14-19(27)23(18)22(21)17-10-8-9-11-20(17)30-15(2)3/h7-11,15,21-22H,1,12-14H2,2-6H3/t21?,22-/m0/s1
InChIKeyHNECDGOOWUBNSB-KEKNWZKVSA-N
XLogP5.02
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086457
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
butyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7073465
pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085691
ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960005
propan-2-yl (4R)-2,7,7-trimethyl-4-naphthalen-1-yl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6968622
cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961432
benzyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961336
butyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085847
pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089331
2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089779

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7290574) is prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate is C=CCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC(C)C.
What is the InChIKey of prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is HNECDGOOWUBNSB-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H31NO4/c1-7-12-29-24(28)21-16(4)26-18-13-25(5,6)14-19(27)23(18)22(21)17-10-8-9-11-20(17)30-15(2)3/h7-11,15,21-22H,1,12-14H2,2-6H3/t21?,22-/m0/s1.
What are the key properties of prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?
prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7290574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).