tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate

C28H26N2O5 — CID 19001926

IUPACtert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C28H26N2O5/c1-28(2,3)35-25(32)18-29(23-16-10-9-13-20(23)19-11-5-4-6-12-19)24(31)17-30-26(33)21-14-7-8-15-22(21)27(30)34/h4-16H,17-18H2,1-3H3
InChIKeyLRAQSXRDRUFNDA-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.32
Rot. Bonds6

About tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate

tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate (PubChem CID 19001926) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate
PubChem CID19001926
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Nametert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C28H26N2O5/c1-28(2,3)35-25(32)18-29(23-16-10-9-13-20(23)19-11-5-4-6-12-19)24(31)17-30-26(33)21-14-7-8-15-22(21)27(30)34/h4-16H,17-18H2,1-3H3
InChIKeyLRAQSXRDRUFNDA-UHFFFAOYSA-N
XLogP4.32
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate?
The IUPAC name of tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate (CID 19001926) is tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate.
What is the SMILES notation for tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate?
The canonical SMILES for tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate is CC(C)(C)OC(=O)CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1-c1ccccc1.
What is the InChIKey of tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate?
The InChIKey is LRAQSXRDRUFNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-28(2,3)35-25(32)18-29(23-16-10-9-13-20(23)19-11-5-4-6-12-19)24(31)17-30-26(33)21-14-7-8-15-22(21)27(30)34/h4-16H,17-18H2,1-3H3.
What are the key properties of tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate?
tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate has a molecular weight of 470.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate is sourced from PubChem (CID 19001926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).