(2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate

C40H25NO8 — CID 126187854

About (2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate

(2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126187854) has the molecular formula C40H25NO8 and a molecular weight of 647.64 g/mol. Its IUPAC name is (2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: (2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 126187854
• Molecular Formula: C40H25NO8
• Molecular Weight: 647.64 g/mol
• Exact Mass: 647.16
• IUPAC Name: (2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: O=C(OCC(=O)c1cccc2ccccc12)c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)OCC(=O)c1cccc3ccccc13)C2=O
• InChI: InChI=1S/C40H25NO8/c42-35(29-16-7-11-24-9-1-3-13-27(24)29)22-48-39(46)26-19-20-31-33(21-26)38(45)41(37(31)44)34-18-6-5-15-32(34)40(47)49-23-36(43)30-17-8-12-25-10-2-4-14-28(25)30/h1-21H,22-23H2
• InChIKey: DISAILFZVCDOEB-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 124.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.64
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of (2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate (CID 126187854) is (2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for (2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for (2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate is O=C(OCC(=O)c1cccc2ccccc12)c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)OCC(=O)c1cccc3ccccc13)C2=O.

What is the InChIKey of (2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is DISAILFZVCDOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NO8/c42-35(29-16-7-11-24-9-1-3-13-27(24)29)22-48-39(46)26-19-20-31-33(21-26)38(45)41(37(31)44)34-18-6-5-15-32(34)40(47)49-23-36(43)30-17-8-12-25-10-2-4-14-28(25)30/h1-21H,22-23H2.

What are the key properties of (2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?

(2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 647.64 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126187854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).