1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indazole-1,6-dicarboxylate

C35H28Cl3N3O6 — CID 146473298

About 1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indazole-1,6-dicarboxylate

1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indazole-1,6-dicarboxylate (PubChem CID 146473298) has the molecular formula C35H28Cl3N3O6 and a molecular weight of 692.98 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indazole-1,6-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indazole-1,6-dicarboxylate
• PubChem CID: 146473298
• Molecular Formula: C35H28Cl3N3O6
• Molecular Weight: 692.98 g/mol
• Exact Mass: 691.10
• IUPAC Name: 1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indazole-1,6-dicarboxylate
• SMILES: COC(=O)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c2cnn(C(=O)OC(C)(C)C)c2c1
• InChI: InChI=1S/C35H28Cl3N3O6/c1-35(2,3)46-34(43)41-29-15-22(33(42)44-4)14-21(24(29)17-39-41)11-8-19-12-13-23(16-28(19)38)45-18-25-31(40-47-32(25)20-9-10-20)30-26(36)6-5-7-27(30)37/h5-7,12-17,20H,9-10,18H2,1-4H3
• InChIKey: JCHBRVSAKWKJBG-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 105.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.98
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indazole-1,6-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indazole-1,6-dicarboxylate (CID 146473298) is 1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indazole-1,6-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indazole-1,6-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indazole-1,6-dicarboxylate is COC(=O)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c2cnn(C(=O)OC(C)(C)C)c2c1.

What is the InChIKey of 1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indazole-1,6-dicarboxylate?

The InChIKey is JCHBRVSAKWKJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28Cl3N3O6/c1-35(2,3)46-34(43)41-29-15-22(33(42)44-4)14-21(24(29)17-39-41)11-8-19-12-13-23(16-28(19)38)45-18-25-31(40-47-32(25)20-9-10-20)30-26(36)6-5-7-27(30)37/h5-7,12-17,20H,9-10,18H2,1-4H3.

What are the key properties of 1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indazole-1,6-dicarboxylate?

1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indazole-1,6-dicarboxylate has a molecular weight of 692.98 g/mol, XLogP of 9.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indazole-1,6-dicarboxylate is sourced from PubChem (CID 146473298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).