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

C30H23Cl3N2O6S — CID 146473172

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

methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoate (PubChem CID 146473172) has the molecular formula C30H23Cl3N2O6S and a molecular weight of 645.95 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-(methanesulfonamido)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-(methanesulfonamido)benzoate
• PubChem CID: 146473172
• Molecular Formula: C30H23Cl3N2O6S
• Molecular Weight: 645.95 g/mol
• Exact Mass: 644.03
• IUPAC Name: methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoate
• SMILES: COC(=O)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc(NS(C)(=O)=O)c1
• InChI: InChI=1S/C30H23Cl3N2O6S/c1-39-30(36)20-12-17(13-21(14-20)35-42(2,37)38)6-7-18-10-11-22(15-26(18)33)40-16-23-28(34-41-29(23)19-8-9-19)27-24(31)4-3-5-25(27)32/h3-5,10-15,19,35H,8-9,16H2,1-2H3
• InChIKey: KYTBSZFRBIEBLD-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 107.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.95
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
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-(methanesulfonamido)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-(methanesulfonamido)benzoate (CID 146473172) is methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)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-(methanesulfonamido)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-(methanesulfonamido)benzoate is COC(=O)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc(NS(C)(=O)=O)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-(methanesulfonamido)benzoate?

The InChIKey is KYTBSZFRBIEBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl3N2O6S/c1-39-30(36)20-12-17(13-21(14-20)35-42(2,37)38)6-7-18-10-11-22(15-26(18)33)40-16-23-28(34-41-29(23)19-8-9-19)27-24(31)4-3-5-25(27)32/h3-5,10-15,19,35H,8-9,16H2,1-2H3.

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-(methanesulfonamido)benzoate?

methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-(methanesulfonamido)benzoate has a molecular weight of 645.95 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 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-(methanesulfonamido)benzoate is sourced from PubChem (CID 146473172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).