methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate

C32H23Cl3N2O5 — CID 142453692

About methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate

methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate (PubChem CID 142453692) has the molecular formula C32H23Cl3N2O5 and a molecular weight of 621.90 g/mol. Its IUPAC name is methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate
• PubChem CID: 142453692
• Molecular Formula: C32H23Cl3N2O5
• Molecular Weight: 621.90 g/mol
• Exact Mass: 620.07
• IUPAC Name: methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate
• SMILES: CCc1nc2cc(C#Cc3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)cc(C(=O)OC)c2o1
• InChI: InChI=1S/C32H23Cl3N2O5/c1-3-27-36-26-14-17(13-21(31(26)41-27)32(38)39-2)7-8-18-11-12-20(15-25(18)35)40-16-22-29(37-42-30(22)19-9-10-19)28-23(33)5-4-6-24(28)34/h4-6,11-15,19H,3,9-10,16H2,1-2H3
• InChIKey: WNASZSGDGAQFCZ-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 87.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.90
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate?

The IUPAC name of methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate (CID 142453692) is methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate.

What is the SMILES notation for methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate?

The canonical SMILES for methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate is CCc1nc2cc(C#Cc3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)cc(C(=O)OC)c2o1.

What is the InChIKey of methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate?

The InChIKey is WNASZSGDGAQFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl3N2O5/c1-3-27-36-26-14-17(13-21(31(26)41-27)32(38)39-2)7-8-18-11-12-20(15-25(18)35)40-16-22-29(37-42-30(22)19-9-10-19)28-23(33)5-4-6-24(28)34/h4-6,11-15,19H,3,9-10,16H2,1-2H3.

What are the key properties of methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate?

methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate has a molecular weight of 621.90 g/mol, XLogP of 8.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-ethyl-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 142453692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).