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

C23H21F4NO4 — CID 6483642

IUPACmethyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate
SMILESCOC(=O)CCC/C=C(\c1cc(F)cc(C(F)(F)F)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C23H21F4NO4/c1-13-8-14(11-19-21(13)32-22(30)28(19)2)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/b18-6-
InChIKeySUARJTHVMZJSKR-FXBPXSCXSA-N
MW451.42 g/mol
LogP5.37
Rot. Bonds6

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

methyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate (PubChem CID 6483642) has the molecular formula C23H21F4NO4 and a molecular weight of 451.42 g/mol. Its IUPAC name is methyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate
PubChem CID6483642
Molecular FormulaC23H21F4NO4
Molecular Weight451.42 g/mol
Exact Mass451.14
IUPAC Namemethyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate
SMILESCOC(=O)CCC/C=C(\c1cc(F)cc(C(F)(F)F)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C23H21F4NO4/c1-13-8-14(11-19-21(13)32-22(30)28(19)2)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/b18-6-
InChIKeySUARJTHVMZJSKR-FXBPXSCXSA-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 (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate?
The IUPAC name of methyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate (CID 6483642) is methyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate.
What is the SMILES notation for methyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate?
The canonical SMILES for methyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate is COC(=O)CCC/C=C(\c1cc(F)cc(C(F)(F)F)c1)c1cc(C)c2oc(=O)n(C)c2c1.
What is the InChIKey of methyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate?
The InChIKey is SUARJTHVMZJSKR-FXBPXSCXSA-N. The full InChI is InChI=1S/C23H21F4NO4/c1-13-8-14(11-19-21(13)32-22(30)28(19)2)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/b18-6-.
What are the key properties of methyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate?
methyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-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 (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate is sourced from PubChem (CID 6483642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).