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

C30H21Cl3N2O6 — CID 146473288

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

methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-4-methyl-5-nitrobenzoate (PubChem CID 146473288) has the molecular formula C30H21Cl3N2O6 and a molecular weight of 611.87 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]-4-methyl-5-nitrobenzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-4-methyl-5-nitrobenzoate
• PubChem CID: 146473288
• Molecular Formula: C30H21Cl3N2O6
• Molecular Weight: 611.87 g/mol
• Exact Mass: 610.05
• IUPAC Name: methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-4-methyl-5-nitrobenzoate
• SMILES: COC(=O)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H21Cl3N2O6/c1-16-19(12-20(30(36)39-2)13-26(16)35(37)38)9-6-17-10-11-21(14-25(17)33)40-15-22-28(34-41-29(22)18-7-8-18)27-23(31)4-3-5-24(27)32/h3-5,10-14,18H,7-8,15H2,1-2H3
• InChIKey: IYPGTGNDVSYKFU-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 104.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.87
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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]-4-methyl-5-nitrobenzoate?

The IUPAC name of methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-4-methyl-5-nitrobenzoate (CID 146473288) is methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-4-methyl-5-nitrobenzoate.

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]-4-methyl-5-nitrobenzoate?

The canonical SMILES for methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-4-methyl-5-nitrobenzoate is COC(=O)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c(C)c([N+](=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]-4-methyl-5-nitrobenzoate?

The InChIKey is IYPGTGNDVSYKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl3N2O6/c1-16-19(12-20(30(36)39-2)13-26(16)35(37)38)9-6-17-10-11-21(14-25(17)33)40-15-22-28(34-41-29(22)18-7-8-18)27-23(31)4-3-5-24(27)32/h3-5,10-14,18H,7-8,15H2,1-2H3.

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]-4-methyl-5-nitrobenzoate?

methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-4-methyl-5-nitrobenzoate has a molecular weight of 611.87 g/mol, XLogP of 8.16, 7 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]-4-methyl-5-nitrobenzoate is sourced from PubChem (CID 146473288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).