2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine

C33H25F3N2O2 — CID 68878996

IUPAC2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine
SMILESFC(F)(F)c1cccc2c(-c3cccc(Oc4cccc(C5=NCCCO5)c4)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C33H25F3N2O2/c34-33(35,36)29-15-6-14-28-30(25(21-38-31(28)29)18-22-8-2-1-3-9-22)23-10-4-12-26(19-23)40-27-13-5-11-24(20-27)32-37-16-7-17-39-32/h1-6,8-15,19-21H,7,16-18H2
InChIKeyWUQPVXODXIMMAB-UHFFFAOYSA-N
MW538.57 g/mol
LogP8.47
Rot. Bonds6

About 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine

2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine (PubChem CID 68878996) has the molecular formula C33H25F3N2O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine.

Molecular Properties

Compound Name2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine
PubChem CID68878996
Molecular FormulaC33H25F3N2O2
Molecular Weight538.57 g/mol
Exact Mass538.19
IUPAC Name2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine
SMILESFC(F)(F)c1cccc2c(-c3cccc(Oc4cccc(C5=NCCCO5)c4)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C33H25F3N2O2/c34-33(35,36)29-15-6-14-28-30(25(21-38-31(28)29)18-22-8-2-1-3-9-22)23-10-4-12-26(19-23)40-27-13-5-11-24(20-27)32-37-16-7-17-39-32/h1-6,8-15,19-21H,7,16-18H2
InChIKeyWUQPVXODXIMMAB-UHFFFAOYSA-N
XLogP8.47
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine?
The IUPAC name of 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine (CID 68878996) is 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine.
What is the SMILES notation for 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine?
The canonical SMILES for 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine is FC(F)(F)c1cccc2c(-c3cccc(Oc4cccc(C5=NCCCO5)c4)c3)c(Cc3ccccc3)cnc12.
What is the InChIKey of 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine?
The InChIKey is WUQPVXODXIMMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N2O2/c34-33(35,36)29-15-6-14-28-30(25(21-38-31(28)29)18-22-8-2-1-3-9-22)23-10-4-12-26(19-23)40-27-13-5-11-24(20-27)32-37-16-7-17-39-32/h1-6,8-15,19-21H,7,16-18H2.
What are the key properties of 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine?
2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine has a molecular weight of 538.57 g/mol, XLogP of 8.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine is sourced from PubChem (CID 68878996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).