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

C29H30F2N2O6 — CID 67151421

IUPACtert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(C(=O)OC(C)(C)C)c1noc2ccc(COc3ccc(-c4cc(F)c(F)cc4OC)cc3)cc12
InChIInChI=1S/C29H30F2N2O6/c1-29(2,3)38-28(34)33(12-13-35-4)27-22-14-18(6-11-25(22)39-32-27)17-37-20-9-7-19(8-10-20)21-15-23(30)24(31)16-26(21)36-5/h6-11,14-16H,12-13,17H2,1-5H3
InChIKeyMDTALCHPEAJXGC-UHFFFAOYSA-N
MW540.56 g/mol
LogP6.75
Rot. Bonds9

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

tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)carbamate (PubChem CID 67151421) has the molecular formula C29H30F2N2O6 and a molecular weight of 540.56 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-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)carbamate
PubChem CID67151421
Molecular FormulaC29H30F2N2O6
Molecular Weight540.56 g/mol
Exact Mass540.21
IUPAC Nametert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(C(=O)OC(C)(C)C)c1noc2ccc(COc3ccc(-c4cc(F)c(F)cc4OC)cc3)cc12
InChIInChI=1S/C29H30F2N2O6/c1-29(2,3)38-28(34)33(12-13-35-4)27-22-14-18(6-11-25(22)39-32-27)17-37-20-9-7-19(8-10-20)21-15-23(30)24(31)16-26(21)36-5/h6-11,14-16H,12-13,17H2,1-5H3
InChIKeyMDTALCHPEAJXGC-UHFFFAOYSA-N
XLogP6.75
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)carbamate (CID 67151421) is tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)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-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)carbamate is COCCN(C(=O)OC(C)(C)C)c1noc2ccc(COc3ccc(-c4cc(F)c(F)cc4OC)cc3)cc12.
What is the InChIKey of tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)carbamate?
The InChIKey is MDTALCHPEAJXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O6/c1-29(2,3)38-28(34)33(12-13-35-4)27-22-14-18(6-11-25(22)39-32-27)17-37-20-9-7-19(8-10-20)21-15-23(30)24(31)16-26(21)36-5/h6-11,14-16H,12-13,17H2,1-5H3.
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-methoxyethyl)carbamate?
tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)carbamate has a molecular weight of 540.56 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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-methoxyethyl)carbamate is sourced from PubChem (CID 67151421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).