(3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one

C28H26F3NO4 — CID 150923837

IUPAC(3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESO=C1O[C@H](c2ccccc2)C2CCc3cc(OCCC(OCc4ccccc4)C(F)(F)F)ccc3N12
InChIInChI=1S/C28H26F3NO4/c29-28(30,31)25(35-18-19-7-3-1-4-8-19)15-16-34-22-12-14-23-21(17-22)11-13-24-26(36-27(33)32(23)24)20-9-5-2-6-10-20/h1-10,12,14,17,24-26H,11,13,15-16,18H2/t24?,25?,26-/m1/s1
InChIKeyLEPBPAKRIVFUFE-NRUKRLKBSA-N
MW497.51 g/mol
LogP6.62
Rot. Bonds8

About (3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one

(3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one (PubChem CID 150923837) has the molecular formula C28H26F3NO4 and a molecular weight of 497.51 g/mol. Its IUPAC name is (3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one.

Molecular Properties

Compound Name(3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
PubChem CID150923837
Molecular FormulaC28H26F3NO4
Molecular Weight497.51 g/mol
Exact Mass497.18
IUPAC Name(3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESO=C1O[C@H](c2ccccc2)C2CCc3cc(OCCC(OCc4ccccc4)C(F)(F)F)ccc3N12
InChIInChI=1S/C28H26F3NO4/c29-28(30,31)25(35-18-19-7-3-1-4-8-19)15-16-34-22-12-14-23-21(17-22)11-13-24-26(36-27(33)32(23)24)20-9-5-2-6-10-20/h1-10,12,14,17,24-26H,11,13,15-16,18H2/t24?,25?,26-/m1/s1
InChIKeyLEPBPAKRIVFUFE-NRUKRLKBSA-N
XLogP6.62
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one with MolForge

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Related Compounds

3-(methoxymethyl)-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 19039857
(3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 22874131
7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 19039862
(3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 22874123
(3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 70069923
7-(cyclohexa-1,5-dien-1-ylmethoxy)-3-ethyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 173251252
(2R)-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene
CID 142956928
5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentane-1,3-diol
CID 134580274
6-phenylmethoxy-1-[3-[4-(trifluoromethoxy)phenoxy]propyl]-3,4-dihydro-2H-quinoline
CID 70873537
1-(oxiran-2-yl)-7-phenylmethoxy-3,4-dihydroquinolin-2-one
CID 87497461
bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
CID 142368175
benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate
CID 121340314

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The IUPAC name of (3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one (CID 150923837) is (3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one.
What is the SMILES notation for (3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The canonical SMILES for (3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one is O=C1O[C@H](c2ccccc2)C2CCc3cc(OCCC(OCc4ccccc4)C(F)(F)F)ccc3N12.
What is the InChIKey of (3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The InChIKey is LEPBPAKRIVFUFE-NRUKRLKBSA-N. The full InChI is InChI=1S/C28H26F3NO4/c29-28(30,31)25(35-18-19-7-3-1-4-8-19)15-16-34-22-12-14-23-21(17-22)11-13-24-26(36-27(33)32(23)24)20-9-5-2-6-10-20/h1-10,12,14,17,24-26H,11,13,15-16,18H2/t24?,25?,26-/m1/s1.
What are the key properties of (3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
(3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one has a molecular weight of 497.51 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one is sourced from PubChem (CID 150923837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).