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

C24H26F3NO5 — CID 19039857

IUPAC3-(methoxymethyl)-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESCOCC1OC(=O)N2c3ccc(OCCC(OCc4ccccc4)C(F)(F)F)cc3CCC12
InChIInChI=1S/C24H26F3NO5/c1-30-15-21-20-9-7-17-13-18(8-10-19(17)28(20)23(29)33-21)31-12-11-22(24(25,26)27)32-14-16-5-3-2-4-6-16/h2-6,8,10,13,20-22H,7,9,11-12,14-15H2,1H3
InChIKeySGKLBPGTSQHFLX-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.89
Rot. Bonds9

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

3-(methoxymethyl)-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one (PubChem CID 19039857) has the molecular formula C24H26F3NO5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 3-(methoxymethyl)-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one.

Molecular Properties

Compound Name3-(methoxymethyl)-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
PubChem CID19039857
Molecular FormulaC24H26F3NO5
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name3-(methoxymethyl)-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESCOCC1OC(=O)N2c3ccc(OCCC(OCc4ccccc4)C(F)(F)F)cc3CCC12
InChIInChI=1S/C24H26F3NO5/c1-30-15-21-20-9-7-17-13-18(8-10-19(17)28(20)23(29)33-21)31-12-11-22(24(25,26)27)32-14-16-5-3-2-4-6-16/h2-6,8,10,13,20-22H,7,9,11-12,14-15H2,1H3
InChIKeySGKLBPGTSQHFLX-UHFFFAOYSA-N
XLogP4.89
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(methoxymethyl)-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

(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
(3S,3aR)-3-(methoxymethyl)-7-phenylmethoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 22874123
7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 19039862
(3S,3aS)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 22874131
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
(3aR)-7-(4,4,4-trifluoro-3-hydroxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 70069923
3-methoxy-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
CID 140970245
(5S)-5-(methoxymethyl)-3-[4-[(3S)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl]-1,3-oxazolidin-2-one
CID 18646248
(2R)-6-methoxy-2-phenylmethoxy-3,4-dihydro-2H-chromene
CID 164682445
(1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 71016793
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

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-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 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) is 3-(methoxymethyl)-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 3-(methoxymethyl)-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 3-(methoxymethyl)-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one is COCC1OC(=O)N2c3ccc(OCCC(OCc4ccccc4)C(F)(F)F)cc3CCC12.
What is the InChIKey of 3-(methoxymethyl)-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The InChIKey is SGKLBPGTSQHFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO5/c1-30-15-21-20-9-7-17-13-18(8-10-19(17)28(20)23(29)33-21)31-12-11-22(24(25,26)27)32-14-16-5-3-2-4-6-16/h2-6,8,10,13,20-22H,7,9,11-12,14-15H2,1H3.
What are the key properties of 3-(methoxymethyl)-7-(4,4,4-trifluoro-3-phenylmethoxybutoxy)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
3-(methoxymethyl)-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 465.47 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-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 19039857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).