methyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate

C23H21F4NO4 — CID 69226366

IUPACmethyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate
SMILESCOC(=O)CCCC=C(c1cc(F)cc(C(F)(F)F)c1)c1cc(C)c2on(C)c(=O)c2c1
InChIInChI=1S/C23H21F4NO4/c1-13-8-14(11-19-21(13)32-28(2)22(19)30)18(6-4-5-7-20(29)31-3)15-9-16(23(25,26)27)12-17(24)10-15/h6,8-12H,4-5,7H2,1-3H3
InChIKeyAOVCRSVOCRZBMP-UHFFFAOYSA-N
MW451.42 g/mol
LogP5.37
Rot. Bonds6

About methyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate

methyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate (PubChem CID 69226366) has the molecular formula C23H21F4NO4 and a molecular weight of 451.42 g/mol. Its IUPAC name is methyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate.

Molecular Properties

Compound Namemethyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate
PubChem CID69226366
Molecular FormulaC23H21F4NO4
Molecular Weight451.42 g/mol
Exact Mass451.14
IUPAC Namemethyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate
SMILESCOC(=O)CCCC=C(c1cc(F)cc(C(F)(F)F)c1)c1cc(C)c2on(C)c(=O)c2c1
InChIInChI=1S/C23H21F4NO4/c1-13-8-14(11-19-21(13)32-28(2)22(19)30)18(6-4-5-7-20(29)31-3)15-9-16(23(25,26)27)12-17(24)10-15/h6,8-12H,4-5,7H2,1-3H3
InChIKeyAOVCRSVOCRZBMP-UHFFFAOYSA-N
XLogP5.37
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 55.37
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate?
The IUPAC name of methyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate (CID 69226366) is methyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate.
What is the SMILES notation for methyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate?
The canonical SMILES for methyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate is COC(=O)CCCC=C(c1cc(F)cc(C(F)(F)F)c1)c1cc(C)c2on(C)c(=O)c2c1.
What is the InChIKey of methyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate?
The InChIKey is AOVCRSVOCRZBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO4/c1-13-8-14(11-19-21(13)32-28(2)22(19)30)18(6-4-5-7-20(29)31-3)15-9-16(23(25,26)27)12-17(24)10-15/h6,8-12H,4-5,7H2,1-3H3.
What are the key properties of methyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate?
methyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate has a molecular weight of 451.42 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate is sourced from PubChem (CID 69226366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).