carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate

C24H21FN2O7 — CID 90746224

About carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate

carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate (PubChem CID 90746224) has the molecular formula C24H21FN2O7 and a molecular weight of 468.44 g/mol. Its IUPAC name is carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate
• PubChem CID: 90746224
• Molecular Formula: C24H21FN2O7
• Molecular Weight: 468.44 g/mol
• Exact Mass: 468.13
• IUPAC Name: carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate
• SMILES: COc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1-c1cc(COC(C)C)on1
• InChI: InChI=1S/C24H21FN2O7/c1-12(2)31-11-15-8-18(27-34-15)16-9-20-17(10-19(16)30-3)21(23(28)33-24(26)29)22(32-20)13-4-6-14(25)7-5-13/h4-10,12H,11H2,1-3H3,(H2,26,29)
• InChIKey: JGJSZLDAEZLAES-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 127.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.44
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
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 carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate?

The IUPAC name of carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate (CID 90746224) is carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate.

What is the SMILES notation for carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate?

The canonical SMILES for carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate is COc1cc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2cc1-c1cc(COC(C)C)on1.

What is the InChIKey of carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate?

The InChIKey is JGJSZLDAEZLAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O7/c1-12(2)31-11-15-8-18(27-34-15)16-9-20-17(10-19(16)30-3)21(23(28)33-24(26)29)22(32-20)13-4-6-14(25)7-5-13/h4-10,12H,11H2,1-3H3,(H2,26,29).

What are the key properties of carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate?

carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate has a molecular weight of 468.44 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 2-(4-fluorophenyl)-5-methoxy-6-[5-(propan-2-yloxymethyl)-1,2-oxazol-3-yl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 90746224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).