3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C19H14F3N3O3 — CID 118161858

IUPAC3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCn1cnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)c1
InChIInChI=1S/C19H14F3N3O3/c1-25-9-14(23-11-25)10-26-18-16-8-13(4-7-17(16)28-24-18)12-2-5-15(6-3-12)27-19(20,21)22/h2-9,11H,10H2,1H3
InChIKeyTXRXHVXJBKKSMQ-UHFFFAOYSA-N
MW389.33 g/mol
LogP4.71
Rot. Bonds5

About 3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161858) has the molecular formula C19H14F3N3O3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161858
Molecular FormulaC19H14F3N3O3
Molecular Weight389.33 g/mol
Exact Mass389.10
IUPAC Name3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCn1cnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)c1
InChIInChI=1S/C19H14F3N3O3/c1-25-9-14(23-11-25)10-26-18-16-8-13(4-7-17(16)28-24-18)12-2-5-15(6-3-12)27-19(20,21)22/h2-9,11H,10H2,1H3
InChIKeyTXRXHVXJBKKSMQ-UHFFFAOYSA-N
XLogP4.71
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161858) is 3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is Cn1cnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)c1.
What is the InChIKey of 3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is TXRXHVXJBKKSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3/c1-25-9-14(23-11-25)10-26-18-16-8-13(4-7-17(16)28-24-18)12-2-5-15(6-3-12)27-19(20,21)22/h2-9,11H,10H2,1H3.
What are the key properties of 3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 389.33 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).