[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

C23H20F2N2O7 — CID 42970777

IUPAC[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCC(=O)NC(=O)c3ccc(OC(F)F)cc3)cc2C1=O
InChIInChI=1S/C23H20F2N2O7/c1-2-3-10-27-20(30)16-9-6-14(11-17(16)21(27)31)22(32)33-12-18(28)26-19(29)13-4-7-15(8-5-13)34-23(24)25/h4-9,11,23H,2-3,10,12H2,1H3,(H,26,28,29)
InChIKeyCAPPOCDCCIRGGL-UHFFFAOYSA-N
MW474.42 g/mol
LogP2.80
Rot. Bonds9

About [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42970777) has the molecular formula C23H20F2N2O7 and a molecular weight of 474.42 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID42970777
Molecular FormulaC23H20F2N2O7
Molecular Weight474.42 g/mol
Exact Mass474.12
IUPAC Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCC(=O)NC(=O)c3ccc(OC(F)F)cc3)cc2C1=O
InChIInChI=1S/C23H20F2N2O7/c1-2-3-10-27-20(30)16-9-6-14(11-17(16)21(27)31)22(32)33-12-18(28)26-19(29)13-4-7-15(8-5-13)34-23(24)25/h4-9,11,23H,2-3,10,12H2,1H3,(H,26,28,29)
InChIKeyCAPPOCDCCIRGGL-UHFFFAOYSA-N
XLogP2.80
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2639444
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2639445
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790075
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624685
2-butyl-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 46487110
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55355976
(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2667157
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(difluoromethoxy)benzoate
CID 2612537
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2648892
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624638

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 42970777) is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)OCC(=O)NC(=O)c3ccc(OC(F)F)cc3)cc2C1=O.
What is the InChIKey of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is CAPPOCDCCIRGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O7/c1-2-3-10-27-20(30)16-9-6-14(11-17(16)21(27)31)22(32)33-12-18(28)26-19(29)13-4-7-15(8-5-13)34-23(24)25/h4-9,11,23H,2-3,10,12H2,1H3,(H,26,28,29).
What are the key properties of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 474.42 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42970777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).