1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

C27H19N3O7 — CID 71265269

About 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265269) has the molecular formula C27H19N3O7 and a molecular weight of 497.46 g/mol. Its IUPAC name is 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265269
• Molecular Formula: C27H19N3O7
• Molecular Weight: 497.46 g/mol
• Exact Mass: 497.12
• IUPAC Name: 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccccc1COC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)oc2ccccc12
• InChI: InChI=1S/C27H19N3O7/c1-15-6-2-3-7-16(15)14-34-26(33)29-21-17-8-4-5-9-18(17)35-19(21)10-11-20-28-22-23(36-20)37-24(30-22)27(12-13-27)25(31)32/h2-9H,12-14H2,1H3,(H,29,33)(H,31,32)
• InChIKey: AWISSLLETNTXFP-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 140.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265269) is 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1COC(=O)Nc1c(C#Cc2nc3nc(C4(C(=O)O)CC4)oc3o2)oc2ccccc12.

What is the InChIKey of 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?

The InChIKey is AWISSLLETNTXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O7/c1-15-6-2-3-7-16(15)14-34-26(33)29-21-17-8-4-5-9-18(17)35-19(21)10-11-20-28-22-23(36-20)37-24(30-22)27(12-13-27)25(31)32/h2-9H,12-14H2,1H3,(H,29,33)(H,31,32).

What are the key properties of 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 497.46 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-[(2-methylphenyl)methoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]-[1,3]oxazolo[4,5-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).