3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one

C22H21F4NO4 — CID 6482034

IUPAC3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(/C(=C\CCN2CCOC2=O)c2cc(F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C22H21F4NO4/c1-29-19-6-5-14(12-20(19)30-2)18(4-3-7-27-8-9-31-21(27)28)15-10-16(22(24,25)26)13-17(23)11-15/h4-6,10-13H,3,7-9H2,1-2H3/b18-4+
InChIKeyAZMXYEMIXOVLEA-JJPRUIFNSA-N
MW439.41 g/mol
LogP5.14
Rot. Bonds7

About 3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one

3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one (PubChem CID 6482034) has the molecular formula C22H21F4NO4 and a molecular weight of 439.41 g/mol. Its IUPAC name is 3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one
PubChem CID6482034
Molecular FormulaC22H21F4NO4
Molecular Weight439.41 g/mol
Exact Mass439.14
IUPAC Name3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(/C(=C\CCN2CCOC2=O)c2cc(F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C22H21F4NO4/c1-29-19-6-5-14(12-20(19)30-2)18(4-3-7-27-8-9-31-21(27)28)15-10-16(22(24,25)26)13-17(23)11-15/h4-6,10-13H,3,7-9H2,1-2H3/b18-4+
InChIKeyAZMXYEMIXOVLEA-JJPRUIFNSA-N
XLogP5.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one (CID 6482034) is 3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one is COc1ccc(/C(=C\CCN2CCOC2=O)c2cc(F)cc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one?
The InChIKey is AZMXYEMIXOVLEA-JJPRUIFNSA-N. The full InChI is InChI=1S/C22H21F4NO4/c1-29-19-6-5-14(12-20(19)30-2)18(4-3-7-27-8-9-31-21(27)28)15-10-16(22(24,25)26)13-17(23)11-15/h4-6,10-13H,3,7-9H2,1-2H3/b18-4+.
What are the key properties of 3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one?
3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one has a molecular weight of 439.41 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-(3,4-dimethoxyphenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 6482034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).