tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate

C32H36N2O5 — CID 21090541

About tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate

tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate (PubChem CID 21090541) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate
• PubChem CID: 21090541
• Molecular Formula: C32H36N2O5
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.26
• IUPAC Name: tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate
• SMILES: CCC(Oc1cccc(CN(CCCC(=O)c2ccccc2)c2nc3ccccc3o2)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H36N2O5/c1-5-28(30(36)39-32(2,3)4)37-25-16-11-13-23(21-25)22-34(31-33-26-17-9-10-19-29(26)38-31)20-12-18-27(35)24-14-7-6-8-15-24/h6-11,13-17,19,21,28H,5,12,18,20,22H2,1-4H3
• InChIKey: OALJRUXAUJCORQ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 81.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate?

The IUPAC name of tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate (CID 21090541) is tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate.

What is the SMILES notation for tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate?

The canonical SMILES for tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate is CCC(Oc1cccc(CN(CCCC(=O)c2ccccc2)c2nc3ccccc3o2)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate?

The InChIKey is OALJRUXAUJCORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-5-28(30(36)39-32(2,3)4)37-25-16-11-13-23(21-25)22-34(31-33-26-17-9-10-19-29(26)38-31)20-12-18-27(35)24-14-7-6-8-15-24/h6-11,13-17,19,21,28H,5,12,18,20,22H2,1-4H3.

What are the key properties of tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate?

tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate has a molecular weight of 528.65 g/mol, XLogP of 7.00, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[1,3-benzoxazol-2-yl-(4-oxo-4-phenylbutyl)amino]methyl]phenoxy]butanoate is sourced from PubChem (CID 21090541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).