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

C30H21ClF3NO5 — CID 142453690

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

methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]benzoate (PubChem CID 142453690) has the molecular formula C30H21ClF3NO5 and a molecular weight of 567.95 g/mol. Its IUPAC name is methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]benzoate
• PubChem CID: 142453690
• Molecular Formula: C30H21ClF3NO5
• Molecular Weight: 567.95 g/mol
• Exact Mass: 567.11
• IUPAC Name: methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]benzoate
• SMILES: COC(=O)c1cccc(C#Cc2ccc(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)cc2Cl)c1
• InChI: InChI=1S/C30H21ClF3NO5/c1-37-29(36)21-6-4-5-18(15-21)9-10-19-13-14-22(16-25(19)31)38-17-24-27(35-40-28(24)20-11-12-20)23-7-2-3-8-26(23)39-30(32,33)34/h2-8,13-16,20H,11-12,17H2,1H3
• InChIKey: ZBRCDZDQXPECCH-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 70.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.95
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]benzoate?

The IUPAC name of methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]benzoate (CID 142453690) is methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]benzoate.

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

The canonical SMILES for methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2ccc(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)cc2Cl)c1.

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

The InChIKey is ZBRCDZDQXPECCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3NO5/c1-37-29(36)21-6-4-5-18(15-21)9-10-19-13-14-22(16-25(19)31)38-17-24-27(35-40-28(24)20-11-12-20)23-7-2-3-8-26(23)39-30(32,33)34/h2-8,13-16,20H,11-12,17H2,1H3.

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

methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]benzoate has a molecular weight of 567.95 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]benzoate is sourced from PubChem (CID 142453690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).