methyl 3-[2-[3-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl]ethynyl]benzoate

C29H24N2O5 — CID 43049325

About methyl 3-[2-[3-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl]ethynyl]benzoate (PubChem CID 43049325) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is methyl 3-[2-[3-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[3-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl]ethynyl]benzoate
• PubChem CID: 43049325
• Molecular Formula: C29H24N2O5
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.17
• IUPAC Name: methyl 3-[2-[3-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl]ethynyl]benzoate
• SMILES: COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc(OCc4c(C)noc4C)cc3)c2)c1
• InChI: InChI=1S/C29H24N2O5/c1-19-27(20(2)36-31-19)18-35-26-14-12-23(13-15-26)28(32)30-25-9-5-7-22(17-25)11-10-21-6-4-8-24(16-21)29(33)34-3/h4-9,12-17H,18H2,1-3H3,(H,30,32)
• InChIKey: DGUYJZUZPCLMNA-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
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-[3-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl]ethynyl]benzoate?

The IUPAC name of methyl 3-[2-[3-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl]ethynyl]benzoate (CID 43049325) is methyl 3-[2-[3-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl]ethynyl]benzoate.

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

The canonical SMILES for methyl 3-[2-[3-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc(OCc4c(C)noc4C)cc3)c2)c1.

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

The InChIKey is DGUYJZUZPCLMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5/c1-19-27(20(2)36-31-19)18-35-26-14-12-23(13-15-26)28(32)30-25-9-5-7-22(17-25)11-10-21-6-4-8-24(16-21)29(33)34-3/h4-9,12-17H,18H2,1-3H3,(H,30,32).

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

methyl 3-[2-[3-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 480.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[3-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 43049325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).