1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid

C29H20ClNO7 — CID 71266039

About 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71266039) has the molecular formula C29H20ClNO7 and a molecular weight of 529.93 g/mol. Its IUPAC name is 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71266039
• Molecular Formula: C29H20ClNO7
• Molecular Weight: 529.93 g/mol
• Exact Mass: 529.09
• IUPAC Name: 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)oc2ccccc12)c1ccccc1Cl
• InChI: InChI=1S/C29H20ClNO7/c1-16(19-6-2-4-8-21(19)30)35-28(34)31-25-20-7-3-5-9-22(20)37-23(25)11-10-18-14-17-15-24(38-26(17)36-18)29(12-13-29)27(32)33/h2-9,14-16H,12-13H2,1H3,(H,31,34)(H,32,33)
• InChIKey: RQTJQUQUNOLWSD-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 115.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.93
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (CID 71266039) is 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)oc2ccccc12)c1ccccc1Cl.

What is the InChIKey of 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?

The InChIKey is RQTJQUQUNOLWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClNO7/c1-16(19-6-2-4-8-21(19)30)35-28(34)31-25-20-7-3-5-9-22(20)37-23(25)11-10-18-14-17-15-24(38-26(17)36-18)29(12-13-29)27(32)33/h2-9,14-16H,12-13H2,1H3,(H,31,34)(H,32,33).

What are the key properties of 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 529.93 g/mol, XLogP of 7.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-benzofuran-2-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).