[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C26H20F2N2O6 — CID 42967215

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccccc4OC(F)F)cc3C2=O)c1
InChIInChI=1S/C26H20F2N2O6/c1-14-7-8-15(2)20(11-14)30-23(32)17-10-9-16(12-18(17)24(30)33)25(34)35-13-22(31)29-19-5-3-4-6-21(19)36-26(27)28/h3-12,26H,13H2,1-2H3,(H,29,31)
InChIKeyUKWBSRBADUVQNM-UHFFFAOYSA-N
MW494.45 g/mol
LogP4.50
Rot. Bonds7

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42967215) has the molecular formula C26H20F2N2O6 and a molecular weight of 494.45 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID42967215
Molecular FormulaC26H20F2N2O6
Molecular Weight494.45 g/mol
Exact Mass494.13
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccccc4OC(F)F)cc3C2=O)c1
InChIInChI=1S/C26H20F2N2O6/c1-14-7-8-15(2)20(11-14)30-23(32)17-10-9-16(12-18(17)24(30)33)25(34)35-13-22(31)29-19-5-3-4-6-21(19)36-26(27)28/h3-12,26H,13H2,1-2H3,(H,29,31)
InChIKeyUKWBSRBADUVQNM-UHFFFAOYSA-N
XLogP4.50
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1179094
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4857890
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885865
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590413
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 40706586
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2634273
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967216
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2397865
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771224
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7270492
[2-(2-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607046

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 42967215) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccccc4OC(F)F)cc3C2=O)c1.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UKWBSRBADUVQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O6/c1-14-7-8-15(2)20(11-14)30-23(32)17-10-9-16(12-18(17)24(30)33)25(34)35-13-22(31)29-19-5-3-4-6-21(19)36-26(27)28/h3-12,26H,13H2,1-2H3,(H,29,31).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 494.45 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42967215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).