2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid

C29H23FN2O5 — CID 46239991

About 2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid

2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid (PubChem CID 46239991) has the molecular formula C29H23FN2O5 and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid
• PubChem CID: 46239991
• Molecular Formula: C29H23FN2O5
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.16
• IUPAC Name: 2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid
• SMILES: Cc1noc(-c2ccc(C#Cc3cccc(CC(=O)O)c3)cc2)c1NC(=O)OC(C)c1ccccc1F
• InChI: InChI=1S/C29H23FN2O5/c1-18-27(31-29(35)36-19(2)24-8-3-4-9-25(24)30)28(37-32-18)23-14-12-20(13-15-23)10-11-21-6-5-7-22(16-21)17-26(33)34/h3-9,12-16,19H,17H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: ASHQTERGQHNJBU-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	6.13
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 2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid?

The IUPAC name of 2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid (CID 46239991) is 2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid is Cc1noc(-c2ccc(C#Cc3cccc(CC(=O)O)c3)cc2)c1NC(=O)OC(C)c1ccccc1F.

What is the InChIKey of 2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid?

The InChIKey is ASHQTERGQHNJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O5/c1-18-27(31-29(35)36-19(2)24-8-3-4-9-25(24)30)28(37-32-18)23-14-12-20(13-15-23)10-11-21-6-5-7-22(16-21)17-26(33)34/h3-9,12-16,19H,17H2,1-2H3,(H,31,35)(H,33,34).

What are the key properties of 2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid?

2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid has a molecular weight of 498.51 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid is sourced from PubChem (CID 46239991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).