tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C31H32F2N2O7 — CID 67151517

About tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 67151517) has the molecular formula C31H32F2N2O7 and a molecular weight of 582.60 g/mol. Its IUPAC name is tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 67151517
• Molecular Formula: C31H32F2N2O7
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.22
• IUPAC Name: tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: COc1cc(F)c(F)cc1-c1ccc(OCc2ccc3onc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3c2)cc1
• InChI: InChI=1S/C31H32F2N2O7/c1-30(2,3)40-28(36)35(29(37)41-31(4,5)6)27-22-14-18(8-13-25(22)42-34-27)17-39-20-11-9-19(10-12-20)21-15-23(32)24(33)16-26(21)38-7/h8-16H,17H2,1-7H3
• InChIKey: DZPDLEJGNCLCPA-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 100.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.60
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 67151517) is tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1cc(F)c(F)cc1-c1ccc(OCc2ccc3onc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3c2)cc1.

What is the InChIKey of tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is DZPDLEJGNCLCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N2O7/c1-30(2,3)40-28(36)35(29(37)41-31(4,5)6)27-22-14-18(8-13-25(22)42-34-27)17-39-20-11-9-19(10-12-20)21-15-23(32)24(33)16-26(21)38-7/h8-16H,17H2,1-7H3.

What are the key properties of tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 582.60 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 67151517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).