1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione

C22H14F3NO4 — CID 44602489

IUPAC1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(Oc3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C22H14F3NO4/c23-22(24,25)30-17-10-11-19-18(12-17)20(27)21(28)26(19)13-14-6-8-16(9-7-14)29-15-4-2-1-3-5-15/h1-12H,13H2
InChIKeyHRSJEMJKLHWGLF-UHFFFAOYSA-N
MW413.35 g/mol
LogP5.11
Rot. Bonds5

About 1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione

1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione (PubChem CID 44602489) has the molecular formula C22H14F3NO4 and a molecular weight of 413.35 g/mol. Its IUPAC name is 1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione.

Molecular Properties

Compound Name1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
PubChem CID44602489
Molecular FormulaC22H14F3NO4
Molecular Weight413.35 g/mol
Exact Mass413.09
IUPAC Name1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(Oc3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C22H14F3NO4/c23-22(24,25)30-17-10-11-19-18(12-17)20(27)21(28)26(19)13-14-6-8-16(9-7-14)29-15-4-2-1-3-5-15/h1-12H,13H2
InChIKeyHRSJEMJKLHWGLF-UHFFFAOYSA-N
XLogP5.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-((4-Methoxyphenyl)methyl)-5-(trifluoromethoxy)-1H-indole-2,3-dione
CID 42633508
5-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione
CID 2732752
1-(2-Phenoxyethyl)-5-(trifluoromethoxy)indoline-2,3-dione
CID 57525860
5-Benzyloxyisatin
CID 16792980
1-[(4-Phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
CID 45281794
1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-5-methoxyindole-2,3-dione
CID 17583883
1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-5-ethoxyindole-2,3-dione
CID 17584476
1-[(4-Methoxyphenyl)methyl]-5-phenylindole-2,3-dione
CID 139255412
5-(2-Methoxyphenyl)-1-[(4-methoxyphenyl)methyl]indole-2,3-dione
CID 141372227
5-(3-Methoxyphenyl)-1-[(4-methoxyphenyl)methyl]indole-2,3-dione
CID 141372228
1-[(3,5-Dimethylphenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
CID 141372231
5-(3,4-Dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]indole-2,3-dione
CID 141372232

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The IUPAC name of 1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione (CID 44602489) is 1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione.
What is the SMILES notation for 1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The canonical SMILES for 1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione is O=C1C(=O)N(Cc2ccc(Oc3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
The InChIKey is HRSJEMJKLHWGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO4/c23-22(24,25)30-17-10-11-19-18(12-17)20(27)21(28)26(19)13-14-6-8-16(9-7-14)29-15-4-2-1-3-5-15/h1-12H,13H2.
What are the key properties of 1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione?
1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione has a molecular weight of 413.35 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione is sourced from PubChem (CID 44602489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).