1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione

C17H16F3NO4 — CID 167439101

IUPAC1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESO=C1C=C(c2ccccc2OC(F)(F)F)C(=O)N1CC1CCOCC1
InChIInChI=1S/C17H16F3NO4/c18-17(19,20)25-14-4-2-1-3-12(14)13-9-15(22)21(16(13)23)10-11-5-7-24-8-6-11/h1-4,9,11H,5-8,10H2
InChIKeyIRQOHUVEJXEYPE-UHFFFAOYSA-N
MW355.31 g/mol
LogP2.76
Rot. Bonds4

About 1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione

1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (PubChem CID 167439101) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
PubChem CID167439101
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Name1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESO=C1C=C(c2ccccc2OC(F)(F)F)C(=O)N1CC1CCOCC1
InChIInChI=1S/C17H16F3NO4/c18-17(19,20)25-14-4-2-1-3-12(14)13-9-15(22)21(16(13)23)10-11-5-7-24-8-6-11/h1-4,9,11H,5-8,10H2
InChIKeyIRQOHUVEJXEYPE-UHFFFAOYSA-N
XLogP2.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-(2,3-dimethylphenyl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione
CID 167439091
3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione
CID 167439252
1-(oxan-4-ylmethyl)-3-(2-oxo-1-pyridinyl)pyrrole-2,5-dione
CID 175397339
N,N-dimethyl-4-[1-(oxan-4-ylmethyl)-2,5-dioxopyrrol-3-yl]benzamide
CID 175861783
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzamide
CID 90622320
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride
CID 167439037
3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzaldehyde
CID 172879828
5-iodo-2-(oxan-4-ylmethyl)isoindole-1,3-dione
CID 79785699
3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412704
1-(trifluoromethoxy)-2-[2-(trifluoromethyl)phenyl]benzene
CID 91059190
1-(cyclopropylmethoxy)-2-(trifluoromethoxy)benzene
CID 91212316

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (CID 167439101) is 1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is O=C1C=C(c2ccccc2OC(F)(F)F)C(=O)N1CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is IRQOHUVEJXEYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c18-17(19,20)25-14-4-2-1-3-12(14)13-9-15(22)21(16(13)23)10-11-5-7-24-8-6-11/h1-4,9,11H,5-8,10H2.
What are the key properties of 1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 355.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 167439101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).