2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole

C18H17F3N2O3 — CID 129159223

IUPAC2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole
SMILESCOCCCOc1cnccc1-c1nc2cc(CC(F)(F)F)ccc2o1
InChIInChI=1S/C18H17F3N2O3/c1-24-7-2-8-25-16-11-22-6-5-13(16)17-23-14-9-12(10-18(19,20)21)3-4-15(14)26-17/h3-6,9,11H,2,7-8,10H2,1H3
InChIKeyMRNCZLUNONLUIW-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.41
Rot. Bonds7

About 2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole

2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole (PubChem CID 129159223) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole
PubChem CID129159223
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole
SMILESCOCCCOc1cnccc1-c1nc2cc(CC(F)(F)F)ccc2o1
InChIInChI=1S/C18H17F3N2O3/c1-24-7-2-8-25-16-11-22-6-5-13(16)17-23-14-9-12(10-18(19,20)21)3-4-15(14)26-17/h3-6,9,11H,2,7-8,10H2,1H3
InChIKeyMRNCZLUNONLUIW-UHFFFAOYSA-N
XLogP4.41
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Pyridyl)benzoxazole
CID 16803
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(4-methoxyphenyl)heptane
CID 16735383
4-fluoro-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 675056
N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 921484
2-Phenyl-N-(2-pyridin-4-yl-benzooxazol-5-yl)-acetamide
CID 649646
(2R)-2-phenyl-N-[2-(4-pyridyl)-1,3-benzoxazol-5-yl]propanamide
CID 71662589
Indole chloropyridinyl-ester derived, 7l
CID 156907349
N-[3-(1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
CID 776012
2-[2-(2-Pyridinyl)-1,3-benzoxazol-5-yl]acetic acid
CID 1478216
(2E)-2-(1,3-benzoxazol-2-yl)-3-(pyridin-4-yl)prop-2-enenitrile
CID 5927487
3-methyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)butanamide
CID 659689
2-fluoro-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 659778

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole?
The IUPAC name of 2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole (CID 129159223) is 2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole is COCCCOc1cnccc1-c1nc2cc(CC(F)(F)F)ccc2o1.
What is the InChIKey of 2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole?
The InChIKey is MRNCZLUNONLUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-24-7-2-8-25-16-11-22-6-5-13(16)17-23-14-9-12(10-18(19,20)21)3-4-15(14)26-17/h3-6,9,11H,2,7-8,10H2,1H3.
What are the key properties of 2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole?
2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole has a molecular weight of 366.34 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxypropoxy)-4-pyridinyl]-5-(2,2,2-trifluoroethyl)-1,3-benzoxazole is sourced from PubChem (CID 129159223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).