methyl 6-[(E)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-1-methylindazole-3-carboxylate

C31H26Cl3N3O4 — CID 88974242

About methyl 6-[(E)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-1-methylindazole-3-carboxylate

methyl 6-[(E)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-1-methylindazole-3-carboxylate (PubChem CID 88974242) has the molecular formula C31H26Cl3N3O4 and a molecular weight of 610.93 g/mol. Its IUPAC name is methyl 6-[(E)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-1-methylindazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(E)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-1-methylindazole-3-carboxylate
• PubChem CID: 88974242
• Molecular Formula: C31H26Cl3N3O4
• Molecular Weight: 610.93 g/mol
• Exact Mass: 609.10
• IUPAC Name: methyl 6-[(E)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-1-methylindazole-3-carboxylate
• SMILES: COC(=O)c1nn(C)c2cc(/C=C/c3ccc(OCC4C(c5c(Cl)cccc5Cl)=NOC4C4CC4)cc3Cl)ccc12
• InChI: InChI=1S/C31H26Cl3N3O4/c1-37-26-14-17(7-13-21(26)29(35-37)31(38)39-2)6-8-18-11-12-20(15-25(18)34)40-16-22-28(36-41-30(22)19-9-10-19)27-23(32)4-3-5-24(27)33/h3-8,11-15,19,22,30H,9-10,16H2,1-2H3/b8-6+
• InChIKey: AEQRGVWTUOWFMH-SOFGYWHQSA-N
• XLogP: 7.70
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.93
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-1-methylindazole-3-carboxylate?

The IUPAC name of methyl 6-[(E)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-1-methylindazole-3-carboxylate (CID 88974242) is methyl 6-[(E)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-1-methylindazole-3-carboxylate.

What is the SMILES notation for methyl 6-[(E)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-1-methylindazole-3-carboxylate?

The canonical SMILES for methyl 6-[(E)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-1-methylindazole-3-carboxylate is COC(=O)c1nn(C)c2cc(/C=C/c3ccc(OCC4C(c5c(Cl)cccc5Cl)=NOC4C4CC4)cc3Cl)ccc12.

What is the InChIKey of methyl 6-[(E)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-1-methylindazole-3-carboxylate?

The InChIKey is AEQRGVWTUOWFMH-SOFGYWHQSA-N. The full InChI is InChI=1S/C31H26Cl3N3O4/c1-37-26-14-17(7-13-21(26)29(35-37)31(38)39-2)6-8-18-11-12-20(15-25(18)34)40-16-22-28(36-41-30(22)19-9-10-19)27-23(32)4-3-5-24(27)33/h3-8,11-15,19,22,30H,9-10,16H2,1-2H3/b8-6+.

What are the key properties of methyl 6-[(E)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-1-methylindazole-3-carboxylate?

methyl 6-[(E)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-1-methylindazole-3-carboxylate has a molecular weight of 610.93 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(E)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]-1-methylindazole-3-carboxylate is sourced from PubChem (CID 88974242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).