methyl 5-[3-[4-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)butyl]phenyl]pentanoate

C26H33NO3 — CID 91179977

About methyl 5-[3-[4-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)butyl]phenyl]pentanoate

methyl 5-[3-[4-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)butyl]phenyl]pentanoate (PubChem CID 91179977) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is methyl 5-[3-[4-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)butyl]phenyl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[3-[4-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)butyl]phenyl]pentanoate
• PubChem CID: 91179977
• Molecular Formula: C26H33NO3
• Molecular Weight: 407.55 g/mol
• Exact Mass: 407.25
• IUPAC Name: methyl 5-[3-[4-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)butyl]phenyl]pentanoate
• SMILES: COC(=O)CCCCc1cccc(CCCCC2=C(C)OC(c3ccccc3)N2)c1
• InChI: InChI=1S/C26H33NO3/c1-20-24(27-26(30-20)23-15-4-3-5-16-23)17-8-6-11-21-13-10-14-22(19-21)12-7-9-18-25(28)29-2/h3-5,10,13-16,19,26-27H,6-9,11-12,17-18H2,1-2H3
• InChIKey: YXBJWHMBONUUTA-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.55
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)butyl]phenyl]pentanoate?

The IUPAC name of methyl 5-[3-[4-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)butyl]phenyl]pentanoate (CID 91179977) is methyl 5-[3-[4-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)butyl]phenyl]pentanoate.

What is the SMILES notation for methyl 5-[3-[4-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)butyl]phenyl]pentanoate?

The canonical SMILES for methyl 5-[3-[4-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)butyl]phenyl]pentanoate is COC(=O)CCCCc1cccc(CCCCC2=C(C)OC(c3ccccc3)N2)c1.

What is the InChIKey of methyl 5-[3-[4-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)butyl]phenyl]pentanoate?

The InChIKey is YXBJWHMBONUUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-20-24(27-26(30-20)23-15-4-3-5-16-23)17-8-6-11-21-13-10-14-22(19-21)12-7-9-18-25(28)29-2/h3-5,10,13-16,19,26-27H,6-9,11-12,17-18H2,1-2H3.

What are the key properties of methyl 5-[3-[4-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)butyl]phenyl]pentanoate?

methyl 5-[3-[4-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)butyl]phenyl]pentanoate has a molecular weight of 407.55 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[4-(5-methyl-2-phenyl-2,3-dihydro-1,3-oxazol-4-yl)butyl]phenyl]pentanoate is sourced from PubChem (CID 91179977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).