3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate

C26H22N2O5 — CID 55460217

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate
SMILESO=C(NC(C(=O)OCCCN1C(=O)c2ccccc2C1=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22N2O5/c29-23(19-12-5-2-6-13-19)27-22(18-10-3-1-4-11-18)26(32)33-17-9-16-28-24(30)20-14-7-8-15-21(20)25(28)31/h1-8,10-15,22H,9,16-17H2,(H,27,29)
InChIKeyVBSDPFRWQGKXPH-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.39
Rot. Bonds8

About 3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate

3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate (PubChem CID 55460217) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate
PubChem CID55460217
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate
SMILESO=C(NC(C(=O)OCCCN1C(=O)c2ccccc2C1=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22N2O5/c29-23(19-12-5-2-6-13-19)27-22(18-10-3-1-4-11-18)26(32)33-17-9-16-28-24(30)20-14-7-8-15-21(20)25(28)31/h1-8,10-15,22H,9,16-17H2,(H,27,29)
InChIKeyVBSDPFRWQGKXPH-UHFFFAOYSA-N
XLogP3.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55373722
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate
CID 110495110
1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889375
3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-methoxybenzoic acid
CID 71561775
(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid
CID 45377045
3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate
CID 70418565
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
N-(2-hydrazinyl-2-oxo-1-phenylethyl)benzamide
CID 4534244

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate (CID 55460217) is 3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate is O=C(NC(C(=O)OCCCN1C(=O)c2ccccc2C1=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate?
The InChIKey is VBSDPFRWQGKXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c29-23(19-12-5-2-6-13-19)27-22(18-10-3-1-4-11-18)26(32)33-17-9-16-28-24(30)20-14-7-8-15-21(20)25(28)31/h1-8,10-15,22H,9,16-17H2,(H,27,29).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate?
3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate has a molecular weight of 442.47 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 2-benzamido-2-phenylacetate is sourced from PubChem (CID 55460217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).