methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-fluorophenyl]ethynyl]benzoate

C29H19Cl3FNO4 — CID 146473234

About methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-fluorophenyl]ethynyl]benzoate

methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-fluorophenyl]ethynyl]benzoate (PubChem CID 146473234) has the molecular formula C29H19Cl3FNO4 and a molecular weight of 570.83 g/mol. Its IUPAC name is methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-fluorophenyl]ethynyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-fluorophenyl]ethynyl]benzoate
• PubChem CID: 146473234
• Molecular Formula: C29H19Cl3FNO4
• Molecular Weight: 570.83 g/mol
• Exact Mass: 569.04
• IUPAC Name: methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-fluorophenyl]ethynyl]benzoate
• SMILES: COC(=O)c1cccc(C#Cc2c(F)cc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1
• InChI: InChI=1S/C29H19Cl3FNO4/c1-36-29(35)18-5-2-4-16(12-18)8-11-20-24(32)13-19(14-25(20)33)37-15-21-27(34-38-28(21)17-9-10-17)26-22(30)6-3-7-23(26)31/h2-7,12-14,17H,9-10,15H2,1H3
• InChIKey: ZGANZDIZQVWDCN-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 61.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.83
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
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 methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-fluorophenyl]ethynyl]benzoate?

The IUPAC name of methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-fluorophenyl]ethynyl]benzoate (CID 146473234) is methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-fluorophenyl]ethynyl]benzoate.

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

The canonical SMILES for methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-fluorophenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2c(F)cc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1.

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

The InChIKey is ZGANZDIZQVWDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl3FNO4/c1-36-29(35)18-5-2-4-16(12-18)8-11-20-24(32)13-19(14-25(20)33)37-15-21-27(34-38-28(21)17-9-10-17)26-22(30)6-3-7-23(26)31/h2-7,12-14,17H,9-10,15H2,1H3.

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

methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-fluorophenyl]ethynyl]benzoate has a molecular weight of 570.83 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-fluorophenyl]ethynyl]benzoate is sourced from PubChem (CID 146473234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).