ethyl 1-[[5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazole-2-carboxylate

C29H28N4O4 — CID 167451654

About ethyl 1-[[5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazole-2-carboxylate

ethyl 1-[[5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazole-2-carboxylate (PubChem CID 167451654) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is ethyl 1-[[5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazole-2-carboxylate
• PubChem CID: 167451654
• Molecular Formula: C29H28N4O4
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.21
• IUPAC Name: ethyl 1-[[5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazole-2-carboxylate
• SMILES: CCOC(=O)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)on1
• InChI: InChI=1S/C29H28N4O4/c1-2-36-29(34)28-30-13-14-33(28)21-26-19-27(37-31-26)25-11-9-23(10-12-25)4-3-22-5-7-24(8-6-22)20-32-15-17-35-18-16-32/h5-14,19H,2,15-18,20-21H2,1H3
• InChIKey: FTKIPLJMHHAMOS-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 82.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazole-2-carboxylate?

The IUPAC name of ethyl 1-[[5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazole-2-carboxylate (CID 167451654) is ethyl 1-[[5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazole-2-carboxylate.

What is the SMILES notation for ethyl 1-[[5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazole-2-carboxylate?

The canonical SMILES for ethyl 1-[[5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazole-2-carboxylate is CCOC(=O)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)on1.

What is the InChIKey of ethyl 1-[[5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazole-2-carboxylate?

The InChIKey is FTKIPLJMHHAMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-2-36-29(34)28-30-13-14-33(28)21-26-19-27(37-31-26)25-11-9-23(10-12-25)4-3-22-5-7-24(8-6-22)20-32-15-17-35-18-16-32/h5-14,19H,2,15-18,20-21H2,1H3.

What are the key properties of ethyl 1-[[5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazole-2-carboxylate?

ethyl 1-[[5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazole-2-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazole-2-carboxylate is sourced from PubChem (CID 167451654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).