N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-fluoro-N-(phenoxymethyl)-1-benzofuran-2-carboxamide

C31H26FN3O5 — CID 68771472

About N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-fluoro-N-(phenoxymethyl)-1-benzofuran-2-carboxamide

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-fluoro-N-(phenoxymethyl)-1-benzofuran-2-carboxamide (PubChem CID 68771472) has the molecular formula C31H26FN3O5 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-fluoro-N-(phenoxymethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-fluoro-N-(phenoxymethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 68771472
• Molecular Formula: C31H26FN3O5
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.19
• IUPAC Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-fluoro-N-(phenoxymethyl)-1-benzofuran-2-carboxamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(OCCN(COc2ccccc2)C(=O)c2cc3cccc(F)c3o2)cc1
• InChI: InChI=1S/C31H26FN3O5/c32-25-10-6-7-22-19-28(40-29(22)25)31(37)35(20-39-23-8-2-1-3-9-23)17-18-38-24-15-13-21(14-16-24)30(36)34-27-12-5-4-11-26(27)33/h1-16,19H,17-18,20,33H2,(H,34,36)
• InChIKey: ZAMKPKXHJVUQQC-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 107.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-fluoro-N-(phenoxymethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-fluoro-N-(phenoxymethyl)-1-benzofuran-2-carboxamide (CID 68771472) is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-fluoro-N-(phenoxymethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-fluoro-N-(phenoxymethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-fluoro-N-(phenoxymethyl)-1-benzofuran-2-carboxamide is Nc1ccccc1NC(=O)c1ccc(OCCN(COc2ccccc2)C(=O)c2cc3cccc(F)c3o2)cc1.

What is the InChIKey of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-fluoro-N-(phenoxymethyl)-1-benzofuran-2-carboxamide?

The InChIKey is ZAMKPKXHJVUQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O5/c32-25-10-6-7-22-19-28(40-29(22)25)31(37)35(20-39-23-8-2-1-3-9-23)17-18-38-24-15-13-21(14-16-24)30(36)34-27-12-5-4-11-26(27)33/h1-16,19H,17-18,20,33H2,(H,34,36).

What are the key properties of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-fluoro-N-(phenoxymethyl)-1-benzofuran-2-carboxamide?

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-fluoro-N-(phenoxymethyl)-1-benzofuran-2-carboxamide has a molecular weight of 539.56 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-fluoro-N-(phenoxymethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 68771472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).