[4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate

C39H40N2O7 — CID 102307242

About [4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate

[4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate (PubChem CID 102307242) has the molecular formula C39H40N2O7 and a molecular weight of 648.76 g/mol. Its IUPAC name is [4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate.

Molecular Properties

• Compound Name: [4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate
• PubChem CID: 102307242
• Molecular Formula: C39H40N2O7
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.28
• IUPAC Name: [4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate
• SMILES: CCCCOc1ccc(C(=O)Oc2ccc(-c3nnc(-c4ccc(OC(=O)c5ccc(OCCCC)cc5C)c(C)c4)o3)cc2)c(C)c1
• InChI: InChI=1S/C39H40N2O7/c1-6-8-20-44-31-15-17-33(25(3)23-31)38(42)46-30-13-10-28(11-14-30)36-40-41-37(48-36)29-12-19-35(27(5)22-29)47-39(43)34-18-16-32(24-26(34)4)45-21-9-7-2/h10-19,22-24H,6-9,20-21H2,1-5H3
• InChIKey: AHWSXPGAFKJNHE-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 109.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate?

The IUPAC name of [4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate (CID 102307242) is [4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate.

What is the SMILES notation for [4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate?

The canonical SMILES for [4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate is CCCCOc1ccc(C(=O)Oc2ccc(-c3nnc(-c4ccc(OC(=O)c5ccc(OCCCC)cc5C)c(C)c4)o3)cc2)c(C)c1.

What is the InChIKey of [4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate?

The InChIKey is AHWSXPGAFKJNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O7/c1-6-8-20-44-31-15-17-33(25(3)23-31)38(42)46-30-13-10-28(11-14-30)36-40-41-37(48-36)29-12-19-35(27(5)22-29)47-39(43)34-18-16-32(24-26(34)4)45-21-9-7-2/h10-19,22-24H,6-9,20-21H2,1-5H3.

What are the key properties of [4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate?

[4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate has a molecular weight of 648.76 g/mol, XLogP of 9.13, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[4-(4-butoxy-2-methylbenzoyl)oxy-3-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butoxy-2-methylbenzoate is sourced from PubChem (CID 102307242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).