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

C26H19ClN2O6 — CID 89447951

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

3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid (PubChem CID 89447951) has the molecular formula C26H19ClN2O6 and a molecular weight of 490.90 g/mol. Its IUPAC name is 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid
• PubChem CID: 89447951
• Molecular Formula: C26H19ClN2O6
• Molecular Weight: 490.90 g/mol
• Exact Mass: 490.09
• IUPAC Name: 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid
• SMILES: CC(OC(=O)Nc1cnoc1C#CC1=CC2=CC(C3(C(=O)O)COC3)=CC2=C1)c1ccccc1Cl
• InChI: InChI=1S/C26H19ClN2O6/c1-15(20-4-2-3-5-21(20)27)34-25(32)29-22-12-28-35-23(22)7-6-16-8-17-10-19(11-18(17)9-16)26(24(30)31)13-33-14-26/h2-5,8-12,15H,13-14H2,1H3,(H,29,32)(H,30,31)
• InChIKey: RZFQUYAARSUJAT-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.90
LogP ≤ 5	4.82
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 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid?

The IUPAC name of 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid (CID 89447951) is 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid.

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

The canonical SMILES for 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid is CC(OC(=O)Nc1cnoc1C#CC1=CC2=CC(C3(C(=O)O)COC3)=CC2=C1)c1ccccc1Cl.

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

The InChIKey is RZFQUYAARSUJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O6/c1-15(20-4-2-3-5-21(20)27)34-25(32)29-22-12-28-35-23(22)7-6-16-8-17-10-19(11-18(17)9-16)26(24(30)31)13-33-14-26/h2-5,8-12,15H,13-14H2,1H3,(H,29,32)(H,30,31).

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

3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid has a molecular weight of 490.90 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]pentalen-2-yl]oxetane-3-carboxylic acid is sourced from PubChem (CID 89447951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).