N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

C30H12F4N2O8 — CID 166171291

About N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 166171291) has the molecular formula C30H12F4N2O8 and a molecular weight of 604.42 g/mol. Its IUPAC name is N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• PubChem CID: 166171291
• Molecular Formula: C30H12F4N2O8
• Molecular Weight: 604.42 g/mol
• Exact Mass: 604.05
• IUPAC Name: N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• SMILES: O=C(Nc1cc(F)c(-c2cc(F)c(NC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2F)cc1F)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C30H12F4N2O8/c31-19-9-23(35-25(37)11-1-3-13-17(5-11)29(41)43-27(13)39)21(33)7-15(19)16-8-22(34)24(10-20(16)32)36-26(38)12-2-4-14-18(6-12)30(42)44-28(14)40/h1-10H,(H,35,37)(H,36,38)
• InChIKey: PTFZBDDJCYMNDI-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 144.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.42
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The IUPAC name of N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 166171291) is N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

What is the SMILES notation for N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The canonical SMILES for N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is O=C(Nc1cc(F)c(-c2cc(F)c(NC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2F)cc1F)c1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The InChIKey is PTFZBDDJCYMNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12F4N2O8/c31-19-9-23(35-25(37)11-1-3-13-17(5-11)29(41)43-27(13)39)21(33)7-15(19)16-8-22(34)24(10-20(16)32)36-26(38)12-2-4-14-18(6-12)30(42)44-28(14)40/h1-10H,(H,35,37)(H,36,38).

What are the key properties of N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 604.42 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 166171291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).