(4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate

C45H26F6N4O8 — CID 159247499

About (4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate

(4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 159247499) has the molecular formula C45H26F6N4O8 and a molecular weight of 864.71 g/mol. Its IUPAC name is (4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: (4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 159247499
• Molecular Formula: C45H26F6N4O8
• Molecular Weight: 864.71 g/mol
• Exact Mass: 864.17
• IUPAC Name: (4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: Nc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)cc7)cc6C5=O)cc4)(C(F)(F)F)C(F)(F)F)cc2)C3=O)cc1
• InChI: InChI=1S/C45H26F6N4O8/c46-44(47,48)43(45(49,50)51,25-3-11-29(12-4-25)54-37(56)33-19-1-23(21-35(33)39(54)58)41(60)62-31-15-7-27(52)8-16-31)26-5-13-30(14-6-26)55-38(57)34-20-2-24(22-36(34)40(55)59)42(61)63-32-17-9-28(53)10-18-32/h1-22H,52-53H2
• InChIKey: NDWWTSCPILZKIP-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 179.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.71
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of (4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 159247499) is (4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for (4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for (4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate is Nc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccc(N5C(=O)c6ccc(C(=O)Oc7ccc(N)cc7)cc6C5=O)cc4)(C(F)(F)F)C(F)(F)F)cc2)C3=O)cc1.

What is the InChIKey of (4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is NDWWTSCPILZKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26F6N4O8/c46-44(47,48)43(45(49,50)51,25-3-11-29(12-4-25)54-37(56)33-19-1-23(21-35(33)39(54)58)41(60)62-31-15-7-27(52)8-16-31)26-5-13-30(14-6-26)55-38(57)34-20-2-24(22-36(34)40(55)59)42(61)63-32-17-9-28(53)10-18-32/h1-22H,52-53H2.

What are the key properties of (4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

(4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 864.71 g/mol, XLogP of 8.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 159247499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).