1-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]pentalen-2-yl]cyclopropane-1-carboxylic acid

C26H19ClN2O5 — CID 89447945

About 1-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]pentalen-2-yl]cyclopropane-1-carboxylic acid

1-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]pentalen-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 89447945) has the molecular formula C26H19ClN2O5 and a molecular weight of 474.90 g/mol. Its IUPAC name is 1-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]pentalen-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]pentalen-2-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 89447945
• Molecular Formula: C26H19ClN2O5
• Molecular Weight: 474.90 g/mol
• Exact Mass: 474.10
• IUPAC Name: 1-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]pentalen-2-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1conc1C#CC1=CC2=CC(C3(C(=O)O)CC3)=CC2=C1)c1ccccc1Cl
• InChI: InChI=1S/C26H19ClN2O5/c1-15(20-4-2-3-5-21(20)27)34-25(32)28-23-14-33-29-22(23)7-6-16-10-17-12-19(13-18(17)11-16)26(8-9-26)24(30)31/h2-5,10-15H,8-9H2,1H3,(H,28,32)(H,30,31)
• InChIKey: WRBSPZJIZZJYCO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.90
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]pentalen-2-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]pentalen-2-yl]cyclopropane-1-carboxylic acid (CID 89447945) is 1-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]pentalen-2-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]pentalen-2-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]pentalen-2-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1conc1C#CC1=CC2=CC(C3(C(=O)O)CC3)=CC2=C1)c1ccccc1Cl.

What is the InChIKey of 1-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]pentalen-2-yl]cyclopropane-1-carboxylic acid?

The InChIKey is WRBSPZJIZZJYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O5/c1-15(20-4-2-3-5-21(20)27)34-25(32)28-23-14-33-29-22(23)7-6-16-10-17-12-19(13-18(17)11-16)26(8-9-26)24(30)31/h2-5,10-15H,8-9H2,1H3,(H,28,32)(H,30,31).

What are the key properties of 1-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]pentalen-2-yl]cyclopropane-1-carboxylic acid?

1-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]pentalen-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 474.90 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]ethynyl]pentalen-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89447945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).