(1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate

C26H27F3N2O8 — CID 166785831

IUPAC(1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate
SMILESCC(C)(C)OC(=O)N(CCOc1ccccc1OCC(F)(F)F)CCC(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27F3N2O8/c1-25(2,3)38-24(35)30(14-15-36-19-10-6-7-11-20(19)37-16-26(27,28)29)13-12-21(32)39-31-22(33)17-8-4-5-9-18(17)23(31)34/h4-11H,12-16H2,1-3H3
InChIKeyWWQCVXWKDNCRLB-UHFFFAOYSA-N
MW552.50 g/mol
LogP4.39
Rot. Bonds10

About (1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate

(1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate (PubChem CID 166785831) has the molecular formula C26H27F3N2O8 and a molecular weight of 552.50 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate
PubChem CID166785831
Molecular FormulaC26H27F3N2O8
Molecular Weight552.50 g/mol
Exact Mass552.17
IUPAC Name(1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate
SMILESCC(C)(C)OC(=O)N(CCOc1ccccc1OCC(F)(F)F)CCC(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27F3N2O8/c1-25(2,3)38-24(35)30(14-15-36-19-10-6-7-11-20(19)37-16-26(27,28)29)13-12-21(32)39-31-22(33)17-8-4-5-9-18(17)23(31)34/h4-11H,12-16H2,1-3H3
InChIKeyWWQCVXWKDNCRLB-UHFFFAOYSA-N
XLogP4.39
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate (CID 166785831) is (1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate is CC(C)(C)OC(=O)N(CCOc1ccccc1OCC(F)(F)F)CCC(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate?
The InChIKey is WWQCVXWKDNCRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O8/c1-25(2,3)38-24(35)30(14-15-36-19-10-6-7-11-20(19)37-16-26(27,28)29)13-12-21(32)39-31-22(33)17-8-4-5-9-18(17)23(31)34/h4-11H,12-16H2,1-3H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate?
(1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate has a molecular weight of 552.50 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propanoate is sourced from PubChem (CID 166785831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).