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

C23H21F4NO4 — CID 6482045

IUPACmethyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate
SMILESCOC(=O)CCC/C=C(\c1cc(F)cc(C(F)(F)F)c1)c1cc(C)c2onc(OC)c2c1
InChIInChI=1S/C23H21F4NO4/c1-13-8-14(11-19-21(13)32-28-22(19)31-3)18(6-4-5-7-20(29)30-2)15-9-16(23(25,26)27)12-17(24)10-15/h6,8-12H,4-5,7H2,1-3H3/b18-6-
InChIKeyUOYWGQHDLBBPMH-FXBPXSCXSA-N
MW451.42 g/mol
LogP6.08
Rot. Bonds7

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

methyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate (PubChem CID 6482045) has the molecular formula C23H21F4NO4 and a molecular weight of 451.42 g/mol. Its IUPAC name is methyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate
PubChem CID6482045
Molecular FormulaC23H21F4NO4
Molecular Weight451.42 g/mol
Exact Mass451.14
IUPAC Namemethyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate
SMILESCOC(=O)CCC/C=C(\c1cc(F)cc(C(F)(F)F)c1)c1cc(C)c2onc(OC)c2c1
InChIInChI=1S/C23H21F4NO4/c1-13-8-14(11-19-21(13)32-28-22(19)31-3)18(6-4-5-7-20(29)30-2)15-9-16(23(25,26)27)12-17(24)10-15/h6,8-12H,4-5,7H2,1-3H3/b18-6-
InChIKeyUOYWGQHDLBBPMH-FXBPXSCXSA-N
XLogP6.08
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate?
The IUPAC name of methyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate (CID 6482045) is methyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate.
What is the SMILES notation for methyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate?
The canonical SMILES for methyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate is COC(=O)CCC/C=C(\c1cc(F)cc(C(F)(F)F)c1)c1cc(C)c2onc(OC)c2c1.
What is the InChIKey of methyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate?
The InChIKey is UOYWGQHDLBBPMH-FXBPXSCXSA-N. The full InChI is InChI=1S/C23H21F4NO4/c1-13-8-14(11-19-21(13)32-28-22(19)31-3)18(6-4-5-7-20(29)30-2)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-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate?
methyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate has a molecular weight of 451.42 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate is sourced from PubChem (CID 6482045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).