2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid

C29H28N4O4 — CID 174239414

About 2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid

2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid (PubChem CID 174239414) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid
• PubChem CID: 174239414
• Molecular Formula: C29H28N4O4
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.21
• IUPAC Name: 2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid
• SMILES: CC(O)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CN4CC(CC(=O)O)C4)cc3)cc2)on1
• InChI: InChI=1S/C29H28N4O4/c1-20(34)29-30-12-13-33(29)19-26-15-27(37-31-26)25-10-8-22(9-11-25)3-2-21-4-6-23(7-5-21)16-32-17-24(18-32)14-28(35)36/h4-13,15,20,24,34H,14,16-19H2,1H3,(H,35,36)
• InChIKey: FRASGZHCWNFUDE-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid?

The IUPAC name of 2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid (CID 174239414) is 2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid is CC(O)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CN4CC(CC(=O)O)C4)cc3)cc2)on1.

What is the InChIKey of 2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid?

The InChIKey is FRASGZHCWNFUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-20(34)29-30-12-13-33(29)19-26-15-27(37-31-26)25-10-8-22(9-11-25)3-2-21-4-6-23(7-5-21)16-32-17-24(18-32)14-28(35)36/h4-13,15,20,24,34H,14,16-19H2,1H3,(H,35,36).

What are the key properties of 2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid?

2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid has a molecular weight of 496.57 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 174239414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).