3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid

C28H17Cl3FNO4 — CID 135358732

About 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid

3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid (PubChem CID 135358732) has the molecular formula C28H17Cl3FNO4 and a molecular weight of 556.80 g/mol. Its IUPAC name is 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid
• PubChem CID: 135358732
• Molecular Formula: C28H17Cl3FNO4
• Molecular Weight: 556.80 g/mol
• Exact Mass: 555.02
• IUPAC Name: 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid
• SMILES: O=C(O)c1cccc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1F
• InChI: InChI=1S/C28H17Cl3FNO4/c29-21-5-2-6-22(30)24(21)26-20(27(37-33-26)17-9-10-17)14-36-18-12-11-15(23(31)13-18)7-8-16-3-1-4-19(25(16)32)28(34)35/h1-6,11-13,17H,9-10,14H2,(H,34,35)
• InChIKey: YREDAUYXTXRKMZ-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.80
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid?

The IUPAC name of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid (CID 135358732) is 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid.

What is the SMILES notation for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid?

The canonical SMILES for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid is O=C(O)c1cccc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1F.

What is the InChIKey of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid?

The InChIKey is YREDAUYXTXRKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl3FNO4/c29-21-5-2-6-22(30)24(21)26-20(27(37-33-26)17-9-10-17)14-36-18-12-11-15(23(31)13-18)7-8-16-3-1-4-19(25(16)32)28(34)35/h1-6,11-13,17H,9-10,14H2,(H,34,35).

What are the key properties of 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid?

3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid has a molecular weight of 556.80 g/mol, XLogP of 8.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid is sourced from PubChem (CID 135358732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).