N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide

C42H39N3O5 — CID 23655420

About N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide

N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide (PubChem CID 23655420) has the molecular formula C42H39N3O5 and a molecular weight of 665.79 g/mol. Its IUPAC name is N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide
• PubChem CID: 23655420
• Molecular Formula: C42H39N3O5
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.29
• IUPAC Name: N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NCC(Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C42H39N3O5/c1-29-38(45-42(50-29)33-13-7-4-8-14-33)25-26-49-36-21-17-30(18-22-36)27-34(28-43-41(47)32-19-23-35(48-2)24-20-32)44-39-16-10-9-15-37(39)40(46)31-11-5-3-6-12-31/h3-24,34,44H,25-28H2,1-2H3,(H,43,47)
• InChIKey: BMWKENYOTPLPCI-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 102.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide?

The IUPAC name of N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide (CID 23655420) is N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide.

What is the SMILES notation for N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide?

The canonical SMILES for N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide is COc1ccc(C(=O)NCC(Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)Nc2ccccc2C(=O)c2ccccc2)cc1.

What is the InChIKey of N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide?

The InChIKey is BMWKENYOTPLPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O5/c1-29-38(45-42(50-29)33-13-7-4-8-14-33)25-26-49-36-21-17-30(18-22-36)27-34(28-43-41(47)32-19-23-35(48-2)24-20-32)44-39-16-10-9-15-37(39)40(46)31-11-5-3-6-12-31/h3-24,34,44H,25-28H2,1-2H3,(H,43,47).

What are the key properties of N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide?

N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide has a molecular weight of 665.79 g/mol, XLogP of 7.96, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]-4-methoxybenzamide is sourced from PubChem (CID 23655420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).