methyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate

C24H23F4NO5 — CID 6482033

IUPACmethyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)c1cc(/C(=C\CCN2CCOC2=O)c2cc(F)cc(C(F)(F)F)c2)cc(C)c1OC
InChIInChI=1S/C24H23F4NO5/c1-14-9-15(12-20(21(14)32-2)22(30)33-3)19(5-4-6-29-7-8-34-23(29)31)16-10-17(24(26,27)28)13-18(25)11-16/h5,9-13H,4,6-8H2,1-3H3/b19-5+
InChIKeyWYIJBRAVLZYNKO-PTXOJBNSSA-N
MW481.44 g/mol
LogP5.22
Rot. Bonds7

About methyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate

methyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate (PubChem CID 6482033) has the molecular formula C24H23F4NO5 and a molecular weight of 481.44 g/mol. Its IUPAC name is methyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
PubChem CID6482033
Molecular FormulaC24H23F4NO5
Molecular Weight481.44 g/mol
Exact Mass481.15
IUPAC Namemethyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)c1cc(/C(=C\CCN2CCOC2=O)c2cc(F)cc(C(F)(F)F)c2)cc(C)c1OC
InChIInChI=1S/C24H23F4NO5/c1-14-9-15(12-20(21(14)32-2)22(30)33-3)19(5-4-6-29-7-8-34-23(29)31)16-10-17(24(26,27)28)13-18(25)11-16/h5,9-13H,4,6-8H2,1-3H3/b19-5+
InChIKeyWYIJBRAVLZYNKO-PTXOJBNSSA-N
XLogP5.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate?
The IUPAC name of methyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate (CID 6482033) is methyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate.
What is the SMILES notation for methyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate?
The canonical SMILES for methyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate is COC(=O)c1cc(/C(=C\CCN2CCOC2=O)c2cc(F)cc(C(F)(F)F)c2)cc(C)c1OC.
What is the InChIKey of methyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate?
The InChIKey is WYIJBRAVLZYNKO-PTXOJBNSSA-N. The full InChI is InChI=1S/C24H23F4NO5/c1-14-9-15(12-20(21(14)32-2)22(30)33-3)19(5-4-6-29-7-8-34-23(29)31)16-10-17(24(26,27)28)13-18(25)11-16/h5,9-13H,4,6-8H2,1-3H3/b19-5+.
What are the key properties of methyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate?
methyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate has a molecular weight of 481.44 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 6482033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).