2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C46H34N2O10 — CID 101072349

About 2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 101072349) has the molecular formula C46H34N2O10 and a molecular weight of 774.78 g/mol. Its IUPAC name is 2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 101072349
• Molecular Formula: C46H34N2O10
• Molecular Weight: 774.78 g/mol
• Exact Mass: 774.22
• IUPAC Name: 2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(C45CC6CC(CC(C6)C4)C5)c(Oc4ccc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)cc4)c3)cc1)C2=O
• InChI: InChI=1S/C46H34N2O10/c49-40-34-12-1-27(44(53)54)18-36(34)42(51)47(40)29-3-7-31(8-4-29)57-33-11-14-38(46-21-24-15-25(22-46)17-26(16-24)23-46)39(20-33)58-32-9-5-30(6-10-32)48-41(50)35-13-2-28(45(55)56)19-37(35)43(48)52/h1-14,18-20,24-26H,15-17,21-23H2,(H,53,54)(H,55,56)
• InChIKey: HPAUISYQUVPJNS-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 167.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.78
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide_misc(2)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 101072349) is 2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(C45CC6CC(CC(C6)C4)C5)c(Oc4ccc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)cc4)c3)cc1)C2=O.

What is the InChIKey of 2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is HPAUISYQUVPJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2O10/c49-40-34-12-1-27(44(53)54)18-36(34)42(51)47(40)29-3-7-31(8-4-29)57-33-11-14-38(46-21-24-15-25(22-46)17-26(16-24)23-46)39(20-33)58-32-9-5-30(6-10-32)48-41(50)35-13-2-28(45(55)56)19-37(35)43(48)52/h1-14,18-20,24-26H,15-17,21-23H2,(H,53,54)(H,55,56).

What are the key properties of 2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 774.78 g/mol, XLogP of 8.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(1-adamantyl)-3-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 101072349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).