[[4-methyl-1-[(4-methylphenyl)methyl]-2,5-dihydropyrrol-3-yl]-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl] acetate

C34H36N2O4 — CID 58977939

About [[4-methyl-1-[(4-methylphenyl)methyl]-2,5-dihydropyrrol-3-yl]-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl] acetate

[[4-methyl-1-[(4-methylphenyl)methyl]-2,5-dihydropyrrol-3-yl]-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl] acetate (PubChem CID 58977939) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is [[4-methyl-1-[(4-methylphenyl)methyl]-2,5-dihydropyrrol-3-yl]-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl] acetate.

Molecular Properties

• Compound Name: [[4-methyl-1-[(4-methylphenyl)methyl]-2,5-dihydropyrrol-3-yl]-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl] acetate
• PubChem CID: 58977939
• Molecular Formula: C34H36N2O4
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.27
• IUPAC Name: [[4-methyl-1-[(4-methylphenyl)methyl]-2,5-dihydropyrrol-3-yl]-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl] acetate
• SMILES: CC(=O)OC(C1=C(C)CN(Cc2ccc(C)cc2)C1)c1cccc(OCCc2nc(-c3ccccc3)oc2C)c1
• InChI: InChI=1S/C34H36N2O4/c1-23-13-15-27(16-14-23)21-36-20-24(2)31(22-36)33(40-26(4)37)29-11-8-12-30(19-29)38-18-17-32-25(3)39-34(35-32)28-9-6-5-7-10-28/h5-16,19,33H,17-18,20-22H2,1-4H3
• InChIKey: FVNHTJYHABSEJQ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 64.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-methyl-1-[(4-methylphenyl)methyl]-2,5-dihydropyrrol-3-yl]-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl] acetate?

The IUPAC name of [[4-methyl-1-[(4-methylphenyl)methyl]-2,5-dihydropyrrol-3-yl]-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl] acetate (CID 58977939) is [[4-methyl-1-[(4-methylphenyl)methyl]-2,5-dihydropyrrol-3-yl]-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl] acetate.

What is the SMILES notation for [[4-methyl-1-[(4-methylphenyl)methyl]-2,5-dihydropyrrol-3-yl]-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl] acetate?

The canonical SMILES for [[4-methyl-1-[(4-methylphenyl)methyl]-2,5-dihydropyrrol-3-yl]-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl] acetate is CC(=O)OC(C1=C(C)CN(Cc2ccc(C)cc2)C1)c1cccc(OCCc2nc(-c3ccccc3)oc2C)c1.

What is the InChIKey of [[4-methyl-1-[(4-methylphenyl)methyl]-2,5-dihydropyrrol-3-yl]-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl] acetate?

The InChIKey is FVNHTJYHABSEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-23-13-15-27(16-14-23)21-36-20-24(2)31(22-36)33(40-26(4)37)29-11-8-12-30(19-29)38-18-17-32-25(3)39-34(35-32)28-9-6-5-7-10-28/h5-16,19,33H,17-18,20-22H2,1-4H3.

What are the key properties of [[4-methyl-1-[(4-methylphenyl)methyl]-2,5-dihydropyrrol-3-yl]-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl] acetate?

[[4-methyl-1-[(4-methylphenyl)methyl]-2,5-dihydropyrrol-3-yl]-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl] acetate has a molecular weight of 536.67 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-methyl-1-[(4-methylphenyl)methyl]-2,5-dihydropyrrol-3-yl]-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl] acetate is sourced from PubChem (CID 58977939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).