pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate

C25H30F3NO3 — CID 38989460

IUPACpentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C25H30F3NO3/c1-5-6-9-12-32-23(31)20-15(2)29-18-13-24(3,4)14-19(30)22(18)21(20)16-10-7-8-11-17(16)25(26,27)28/h7-8,10-11,21,29H,5-6,9,12-14H2,1-4H3/t21-/m0/s1
InChIKeyAYGHXYLBSIVJOB-NRFANRHFSA-N
MW449.51 g/mol
LogP6.04
Rot. Bonds6

About pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate

pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 38989460) has the molecular formula C25H30F3NO3 and a molecular weight of 449.51 g/mol. Its IUPAC name is pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID38989460
Molecular FormulaC25H30F3NO3
Molecular Weight449.51 g/mol
Exact Mass449.22
IUPAC Namepentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C25H30F3NO3/c1-5-6-9-12-32-23(31)20-15(2)29-18-13-24(3,4)14-19(30)22(18)21(20)16-10-7-8-11-17(16)25(26,27)28/h7-8,10-11,21,29H,5-6,9,12-14H2,1-4H3/t21-/m0/s1
InChIKeyAYGHXYLBSIVJOB-NRFANRHFSA-N
XLogP6.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989534
pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105965
pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105817
propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105983
[(2S)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367503
pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989588
pentyl (4S)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38988760
pentyl (4S)-4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989407
butyl 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 625829
ethyl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099400
pentyl (4S)-4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989861
pentyl (4R)-4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989860

Frequently Asked Questions

What is the IUPAC name of pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 38989460) is pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is AYGHXYLBSIVJOB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30F3NO3/c1-5-6-9-12-32-23(31)20-15(2)29-18-13-24(3,4)14-19(30)22(18)21(20)16-10-7-8-11-17(16)25(26,27)28/h7-8,10-11,21,29H,5-6,9,12-14H2,1-4H3/t21-/m0/s1.
What are the key properties of pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate?
pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 38989460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).