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

C31H22Cl3NO4 — CID 146473098

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

methyl 3-[2-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-ethynylbenzoate (PubChem CID 146473098) has the molecular formula C31H22Cl3NO4 and a molecular weight of 578.88 g/mol. Its IUPAC name is methyl 3-[2-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-ethynylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-ethynylbenzoate
• PubChem CID: 146473098
• Molecular Formula: C31H22Cl3NO4
• Molecular Weight: 578.88 g/mol
• Exact Mass: 577.06
• IUPAC Name: methyl 3-[2-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-ethynylbenzoate
• SMILES: C#Cc1cc(C#Cc2ccc(OCC3=CONC3(c3c(Cl)cccc3Cl)C3CC3)cc2Cl)cc(C(=O)OC)c1
• InChI: InChI=1S/C31H22Cl3NO4/c1-3-19-13-20(15-22(14-19)30(36)37-2)7-8-21-9-12-25(16-28(21)34)38-17-24-18-39-35-31(24,23-10-11-23)29-26(32)5-4-6-27(29)33/h1,4-6,9,12-16,18,23,35H,10-11,17H2,2H3
• InChIKey: LQXAQICSJXCTFG-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.88
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-ethynylbenzoate?

The IUPAC name of methyl 3-[2-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-ethynylbenzoate (CID 146473098) is methyl 3-[2-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-ethynylbenzoate.

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

The canonical SMILES for methyl 3-[2-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-ethynylbenzoate is C#Cc1cc(C#Cc2ccc(OCC3=CONC3(c3c(Cl)cccc3Cl)C3CC3)cc2Cl)cc(C(=O)OC)c1.

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

The InChIKey is LQXAQICSJXCTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl3NO4/c1-3-19-13-20(15-22(14-19)30(36)37-2)7-8-21-9-12-25(16-28(21)34)38-17-24-18-39-35-31(24,23-10-11-23)29-26(32)5-4-6-27(29)33/h1,4-6,9,12-16,18,23,35H,10-11,17H2,2H3.

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

methyl 3-[2-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-ethynylbenzoate has a molecular weight of 578.88 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-ethynylbenzoate is sourced from PubChem (CID 146473098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).