tert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate

C26H24F2N2O5 — CID 67151377

IUPACtert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(NC(=O)OC(C)(C)C)noc23)cc1
InChIInChI=1S/C26H24F2N2O5/c1-26(2,3)34-25(31)29-24-18-7-5-6-16(23(18)35-30-24)14-33-17-10-8-15(9-11-17)19-12-20(27)21(28)13-22(19)32-4/h5-13H,14H2,1-4H3,(H,29,30,31)
InChIKeyRKVWVADHSBTVFS-UHFFFAOYSA-N
MW482.48 g/mol
LogP6.71
Rot. Bonds6

About tert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate

tert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate (PubChem CID 67151377) has the molecular formula C26H24F2N2O5 and a molecular weight of 482.48 g/mol. Its IUPAC name is tert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate
PubChem CID67151377
Molecular FormulaC26H24F2N2O5
Molecular Weight482.48 g/mol
Exact Mass482.17
IUPAC Nametert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(NC(=O)OC(C)(C)C)noc23)cc1
InChIInChI=1S/C26H24F2N2O5/c1-26(2,3)34-25(31)29-24-18-7-5-6-16(23(18)35-30-24)14-33-17-10-8-15(9-11-17)19-12-20(27)21(28)13-22(19)32-4/h5-13H,14H2,1-4H3,(H,29,30,31)
InChIKeyRKVWVADHSBTVFS-UHFFFAOYSA-N
XLogP6.71
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate (CID 67151377) is tert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate is COc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(NC(=O)OC(C)(C)C)noc23)cc1.
What is the InChIKey of tert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate?
The InChIKey is RKVWVADHSBTVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O5/c1-26(2,3)34-25(31)29-24-18-7-5-6-16(23(18)35-30-24)14-33-17-10-8-15(9-11-17)19-12-20(27)21(28)13-22(19)32-4/h5-13H,14H2,1-4H3,(H,29,30,31).
What are the key properties of tert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate?
tert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate has a molecular weight of 482.48 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate is sourced from PubChem (CID 67151377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).