N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide

C42H25N5O6 — CID 3995493

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 3995493) has the molecular formula C42H25N5O6 and a molecular weight of 695.69 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 3995493
• Molecular Formula: C42H25N5O6
• Molecular Weight: 695.69 g/mol
• Exact Mass: 695.18
• IUPAC Name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
• SMILES: O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(-c5nc6ccccc6o5)cc4)cc3C2=O)cc1
• InChI: InChI=1S/C42H25N5O6/c48-37(43-28-16-9-25(10-17-28)39-45-33-5-1-3-7-35(33)52-39)24-13-20-30(21-14-24)47-41(50)31-22-15-27(23-32(31)42(47)51)38(49)44-29-18-11-26(12-19-29)40-46-34-6-2-4-8-36(34)53-40/h1-23H,(H,43,48)(H,44,49)
• InChIKey: VSOWHDZRBONGPV-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 147.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.69
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
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 N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide (CID 3995493) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide.

What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?

The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(-c5nc6ccccc6o5)cc4)cc3C2=O)cc1.

What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is VSOWHDZRBONGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N5O6/c48-37(43-28-16-9-25(10-17-28)39-45-33-5-1-3-7-35(33)52-39)24-13-20-30(21-14-24)47-41(50)31-22-15-27(23-32(31)42(47)51)38(49)44-29-18-11-26(12-19-29)40-46-34-6-2-4-8-36(34)53-40/h1-23H,(H,43,48)(H,44,49).

What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 695.69 g/mol, XLogP of 8.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 3995493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).