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

C33H27Cl3N2O6 — CID 135358210

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

methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-[ethoxycarbonyl(methyl)amino]benzoate (PubChem CID 135358210) has the molecular formula C33H27Cl3N2O6 and a molecular weight of 653.95 g/mol. Its IUPAC name is methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-[ethoxycarbonyl(methyl)amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-[ethoxycarbonyl(methyl)amino]benzoate
• PubChem CID: 135358210
• Molecular Formula: C33H27Cl3N2O6
• Molecular Weight: 653.95 g/mol
• Exact Mass: 652.09
• IUPAC Name: methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-[ethoxycarbonyl(methyl)amino]benzoate
• SMILES: CCOC(=O)N(C)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc(C(=O)OC)c1
• InChI: InChI=1S/C33H27Cl3N2O6/c1-4-42-33(40)38(2)23-15-19(14-22(16-23)32(39)41-3)8-9-20-12-13-24(17-28(20)36)43-18-25-30(37-44-31(25)21-10-11-21)29-26(34)6-5-7-27(29)35/h5-7,12-17,21H,4,10-11,18H2,1-3H3
• InChIKey: RNKSLEVXSCQYEE-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 91.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.95
LogP ≤ 5	8.54
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 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-[ethoxycarbonyl(methyl)amino]benzoate?

The IUPAC name of methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-[ethoxycarbonyl(methyl)amino]benzoate (CID 135358210) is methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-[ethoxycarbonyl(methyl)amino]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]phenyl]ethynyl]-5-[ethoxycarbonyl(methyl)amino]benzoate?

The canonical SMILES for methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-[ethoxycarbonyl(methyl)amino]benzoate is CCOC(=O)N(C)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc(C(=O)OC)c1.

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

The InChIKey is RNKSLEVXSCQYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl3N2O6/c1-4-42-33(40)38(2)23-15-19(14-22(16-23)32(39)41-3)8-9-20-12-13-24(17-28(20)36)43-18-25-30(37-44-31(25)21-10-11-21)29-26(34)6-5-7-27(29)35/h5-7,12-17,21H,4,10-11,18H2,1-3H3.

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

methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-[ethoxycarbonyl(methyl)amino]benzoate has a molecular weight of 653.95 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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]phenyl]ethynyl]-5-[ethoxycarbonyl(methyl)amino]benzoate is sourced from PubChem (CID 135358210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).