hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C24H28F3NO3 — CID 143690370

IUPAChexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCC(CC)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C24H28F3NO3/c1-4-9-15(5-2)31-23(30)20-14(3)28-18-12-8-13-19(29)22(18)21(20)16-10-6-7-11-17(16)24(25,26)27/h6-7,10-11,15,21,28H,4-5,8-9,12-13H2,1-3H3
InChIKeyWQQOSKCAHWCHDX-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.80
Rot. Bonds6

About hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 143690370) has the molecular formula C24H28F3NO3 and a molecular weight of 435.49 g/mol. Its IUPAC name is hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namehexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID143690370
Molecular FormulaC24H28F3NO3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Namehexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCC(CC)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C24H28F3NO3/c1-4-9-15(5-2)31-23(30)20-14(3)28-18-12-8-13-19(29)22(18)21(20)16-10-6-7-11-17(16)24(25,26)27/h6-7,10-11,15,21,28H,4-5,8-9,12-13H2,1-3H3
InChIKeyWQQOSKCAHWCHDX-UHFFFAOYSA-N
XLogP5.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105983
methyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049412
benzyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3106002
propan-2-yl 2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847643
propyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989534
(4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 743171
(4R)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 743168
ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1367562
2-ethoxyethyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847969
pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989460
ethyl 4-[2-(4-carbamoylphenyl)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 68977619
butyl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848281

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 143690370) is hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCC(CC)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccccc1C(F)(F)F.
What is the InChIKey of hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is WQQOSKCAHWCHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO3/c1-4-9-15(5-2)31-23(30)20-14(3)28-18-12-8-13-19(29)22(18)21(20)16-10-6-7-11-17(16)24(25,26)27/h6-7,10-11,15,21,28H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 435.49 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 143690370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).