methyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate

C24H17FN4O3 — CID 166556178

IUPACmethyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc2c1
InChIInChI=1S/C24H17FN4O3/c1-29-13-26-28-22(29)19-12-17(25)7-8-18(19)14-4-3-5-15(10-14)23-27-20-9-6-16(24(30)31-2)11-21(20)32-23/h3-13H,1-2H3
InChIKeyLEPSLINEPQECIB-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.88
Rot. Bonds4

About methyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate

methyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate (PubChem CID 166556178) has the molecular formula C24H17FN4O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is methyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate
PubChem CID166556178
Molecular FormulaC24H17FN4O3
Molecular Weight428.42 g/mol
Exact Mass428.13
IUPAC Namemethyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc2c1
InChIInChI=1S/C24H17FN4O3/c1-29-13-26-28-22(29)19-12-17(25)7-8-18(19)14-4-3-5-15(10-14)23-27-20-9-6-16(24(30)31-2)11-21(20)32-23/h3-13H,1-2H3
InChIKeyLEPSLINEPQECIB-UHFFFAOYSA-N
XLogP4.88
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate?
The IUPAC name of methyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate (CID 166556178) is methyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for methyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for methyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate is COC(=O)c1ccc2nc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)oc2c1.
What is the InChIKey of methyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate?
The InChIKey is LEPSLINEPQECIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O3/c1-29-13-26-28-22(29)19-12-17(25)7-8-18(19)14-4-3-5-15(10-14)23-27-20-9-6-16(24(30)31-2)11-21(20)32-23/h3-13H,1-2H3.
What are the key properties of methyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate?
methyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate has a molecular weight of 428.42 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 166556178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).