N-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide

C22H13F3N2O4 — CID 3987996

IUPACN-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide
SMILESO=C1c2ccc(Oc3cccc(NC(=O)C(F)(F)F)c3)cc2C(=O)N1c1ccccc1
InChIInChI=1S/C22H13F3N2O4/c23-22(24,25)21(30)26-13-5-4-8-15(11-13)31-16-9-10-17-18(12-16)20(29)27(19(17)28)14-6-2-1-3-7-14/h1-12H,(H,26,30)
InChIKeySOUSYNBDHNBOIJ-UHFFFAOYSA-N
MW426.35 g/mol
LogP4.78
Rot. Bonds4

About N-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide

N-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide (PubChem CID 3987996) has the molecular formula C22H13F3N2O4 and a molecular weight of 426.35 g/mol. Its IUPAC name is N-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide
PubChem CID3987996
Molecular FormulaC22H13F3N2O4
Molecular Weight426.35 g/mol
Exact Mass426.08
IUPAC NameN-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide
SMILESO=C1c2ccc(Oc3cccc(NC(=O)C(F)(F)F)c3)cc2C(=O)N1c1ccccc1
InChIInChI=1S/C22H13F3N2O4/c23-22(24,25)21(30)26-13-5-4-8-15(11-13)31-16-9-10-17-18(12-16)20(29)27(19(17)28)14-6-2-1-3-7-14/h1-12H,(H,26,30)
InChIKeySOUSYNBDHNBOIJ-UHFFFAOYSA-N
XLogP4.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Fluoroethoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione
CID 25266309
2-[4-(Dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione
CID 25266310
2-(4-Aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione
CID 25266311
5-(3-Fluoropropoxy)-2-[4-(methylamino)phenyl]isoindole-1,3-dione
CID 25266312
5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
CID 25266341
2-(4-aminophenyl)-5-(2-fluoroethoxy)-3H-isoindol-1-one
CID 25267381
2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one
CID 25267382
5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
CID 25267383
2-[4-(Dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione
CID 25270868
2-(4-Aminophenyl)-5-(2-fluoroethoxy)isoindole-1,3-dione
CID 25271539
2-[4-(Dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione
CID 44588865
N-(3-Benzyloxyphenyl)phthalimide
CID 3361967

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide (CID 3987996) is N-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide is O=C1c2ccc(Oc3cccc(NC(=O)C(F)(F)F)c3)cc2C(=O)N1c1ccccc1.
What is the InChIKey of N-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is SOUSYNBDHNBOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N2O4/c23-22(24,25)21(30)26-13-5-4-8-15(11-13)31-16-9-10-17-18(12-16)20(29)27(19(17)28)14-6-2-1-3-7-14/h1-12H,(H,26,30).
What are the key properties of N-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide?
N-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 426.35 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 3987996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).