2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole

C27H25F3N2O4 — CID 72946732

IUPAC2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole
SMILESFC(F)(F)c1cccc(Oc2ccc3nc(-c4ccc(OCCCN5CCOCC5)cc4)oc3c2)c1
InChIInChI=1S/C27H25F3N2O4/c28-27(29,30)20-3-1-4-22(17-20)35-23-9-10-24-25(18-23)36-26(31-24)19-5-7-21(8-6-19)34-14-2-11-32-12-15-33-16-13-32/h1,3-10,17-18H,2,11-16H2
InChIKeyKBMCZMJFJKGANM-UHFFFAOYSA-N
MW498.50 g/mol
LogP6.41
Rot. Bonds8

About 2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole

2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole (PubChem CID 72946732) has the molecular formula C27H25F3N2O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is 2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole
PubChem CID72946732
Molecular FormulaC27H25F3N2O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC Name2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole
SMILESFC(F)(F)c1cccc(Oc2ccc3nc(-c4ccc(OCCCN5CCOCC5)cc4)oc3c2)c1
InChIInChI=1S/C27H25F3N2O4/c28-27(29,30)20-3-1-4-22(17-20)35-23-9-10-24-25(18-23)36-26(31-24)19-5-7-21(8-6-19)34-14-2-11-32-12-15-33-16-13-32/h1,3-10,17-18H,2,11-16H2
InChIKeyKBMCZMJFJKGANM-UHFFFAOYSA-N
XLogP6.41
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole?
The IUPAC name of 2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole (CID 72946732) is 2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole is FC(F)(F)c1cccc(Oc2ccc3nc(-c4ccc(OCCCN5CCOCC5)cc4)oc3c2)c1.
What is the InChIKey of 2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole?
The InChIKey is KBMCZMJFJKGANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c28-27(29,30)20-3-1-4-22(17-20)35-23-9-10-24-25(18-23)36-26(31-24)19-5-7-21(8-6-19)34-14-2-11-32-12-15-33-16-13-32/h1,3-10,17-18H,2,11-16H2.
What are the key properties of 2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole?
2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole has a molecular weight of 498.50 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole is sourced from PubChem (CID 72946732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).