tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H28Cl2N2O6 — CID 90428302

About tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 90428302) has the molecular formula C25H28Cl2N2O6 and a molecular weight of 523.41 g/mol. Its IUPAC name is tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 90428302
• Molecular Formula: C25H28Cl2N2O6
• Molecular Weight: 523.41 g/mol
• Exact Mass: 522.13
• IUPAC Name: tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: Cc1cc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)noc2cc1COc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H28Cl2N2O6/c1-14-10-17-20(11-15(14)13-32-16-8-9-18(26)19(27)12-16)35-28-21(17)29(22(30)33-24(2,3)4)23(31)34-25(5,6)7/h8-12H,13H2,1-7H3
• InChIKey: JSDAFIHZZJRNNY-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 91.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.41
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 90428302) is tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)noc2cc1COc1ccc(Cl)c(Cl)c1.

What is the InChIKey of tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is JSDAFIHZZJRNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O6/c1-14-10-17-20(11-15(14)13-32-16-8-9-18(26)19(27)12-16)35-28-21(17)29(22(30)33-24(2,3)4)23(31)34-25(5,6)7/h8-12H,13H2,1-7H3.

What are the key properties of tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 523.41 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 90428302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).