2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole

C23H17F3N2O2 — CID 151628459

IUPAC2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(Oc2ccc3oc(CN4Cc5ccccc5C4)nc3c2)cc1
InChIInChI=1S/C23H17F3N2O2/c24-23(25,26)17-5-7-18(8-6-17)29-19-9-10-21-20(11-19)27-22(30-21)14-28-12-15-3-1-2-4-16(15)13-28/h1-11H,12-14H2
InChIKeyQPZPHCCGBFXCOG-UHFFFAOYSA-N
MW410.40 g/mol
LogP6.15
Rot. Bonds4

About 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole (PubChem CID 151628459) has the molecular formula C23H17F3N2O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole
PubChem CID151628459
Molecular FormulaC23H17F3N2O2
Molecular Weight410.40 g/mol
Exact Mass410.12
IUPAC Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(Oc2ccc3oc(CN4Cc5ccccc5C4)nc3c2)cc1
InChIInChI=1S/C23H17F3N2O2/c24-23(25,26)17-5-7-18(8-6-17)29-19-9-10-21-20(11-19)27-22(30-21)14-28-12-15-3-1-2-4-16(15)13-28/h1-11H,12-14H2
InChIKeyQPZPHCCGBFXCOG-UHFFFAOYSA-N
XLogP6.15
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole (CID 151628459) is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole is FC(F)(F)c1ccc(Oc2ccc3oc(CN4Cc5ccccc5C4)nc3c2)cc1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole?
The InChIKey is QPZPHCCGBFXCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2/c24-23(25,26)17-5-7-18(8-6-17)29-19-9-10-21-20(11-19)27-22(30-21)14-28-12-15-3-1-2-4-16(15)13-28/h1-11H,12-14H2.
What are the key properties of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole?
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole has a molecular weight of 410.40 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole is sourced from PubChem (CID 151628459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).