tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid

C25H24N2O4 — CID 67065470

IUPACtert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid
SMILESCC(C)(C)N(CC(c1cccc2ccccc12)N1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C25H24N2O4/c1-25(2,3)26(24(30)31)15-21(18-14-8-10-16-9-4-5-11-17(16)18)27-22(28)19-12-6-7-13-20(19)23(27)29/h4-14,21H,15H2,1-3H3,(H,30,31)
InChIKeyFJWRAAYHYOHFOV-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.96
Rot. Bonds4

About tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid

tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid (PubChem CID 67065470) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid
PubChem CID67065470
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Nametert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid
SMILESCC(C)(C)N(CC(c1cccc2ccccc12)N1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C25H24N2O4/c1-25(2,3)26(24(30)31)15-21(18-14-8-10-16-9-4-5-11-17(16)18)27-22(28)19-12-6-7-13-20(19)23(27)29/h4-14,21H,15H2,1-3H3,(H,30,31)
InChIKeyFJWRAAYHYOHFOV-UHFFFAOYSA-N
XLogP4.96
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid (CID 67065470) is tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid is CC(C)(C)N(CC(c1cccc2ccccc12)N1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid?
The InChIKey is FJWRAAYHYOHFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-25(2,3)26(24(30)31)15-21(18-14-8-10-16-9-4-5-11-17(16)18)27-22(28)19-12-6-7-13-20(19)23(27)29/h4-14,21H,15H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid?
tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid has a molecular weight of 416.48 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid is sourced from PubChem (CID 67065470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).