butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C22H24F3NO3 — CID 11899409

IUPACbutyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCCCOC(=O)C1=C(C)N=C2CCCC(=O)[C@@H]2[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C22H24F3NO3/c1-3-4-12-29-21(28)18-13(2)26-16-10-7-11-17(27)20(16)19(18)14-8-5-6-9-15(14)22(23,24)25/h5-6,8-9,19-20H,3-4,7,10-12H2,1-2H3/t19-,20-/m1/s1
InChIKeyPYUULSIODAAKQR-WOJBJXKFSA-N
MW407.43 g/mol
LogP5.23
Rot. Bonds5

About butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 11899409) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID11899409
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Namebutyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCCCOC(=O)C1=C(C)N=C2CCCC(=O)[C@@H]2[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C22H24F3NO3/c1-3-4-12-29-21(28)18-13(2)26-16-10-7-11-17(27)20(16)19(18)14-8-5-6-9-15(14)22(23,24)25/h5-6,8-9,19-20H,3-4,7,10-12H2,1-2H3/t19-,20-/m1/s1
InChIKeyPYUULSIODAAKQR-WOJBJXKFSA-N
XLogP5.23
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propyl (4R,4aR)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11896079
2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089743
[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090090
ethyl (4R)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7168510
2-phenylethyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967741
ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7318493
2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7089784
cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967770
propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105983
propyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91053175
propyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7088594
methyl (4R)-4-(2-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7426711

Frequently Asked Questions

What is the IUPAC name of butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 11899409) is butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCCCOC(=O)C1=C(C)N=C2CCCC(=O)[C@@H]2[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is PYUULSIODAAKQR-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-3-4-12-29-21(28)18-13(2)26-16-10-7-11-17(27)20(16)19(18)14-8-5-6-9-15(14)22(23,24)25/h5-6,8-9,19-20H,3-4,7,10-12H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 11899409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).