benzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate

C21H25NO4 — CID 10066789

IUPACbenzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO4/c1-14(2)17-11-8-12-18(15(3)4)19(17)26-21(24)22-20(23)25-13-16-9-6-5-7-10-16/h5-12,14-15H,13H2,1-4H3,(H,22,23,24)
InChIKeyUQEVMBUINPHPLI-UHFFFAOYSA-N
MW355.43 g/mol
LogP5.36
Rot. Bonds5

About benzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate

benzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (PubChem CID 10066789) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is benzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
PubChem CID10066789
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namebenzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO4/c1-14(2)17-11-8-12-18(15(3)4)19(17)26-21(24)22-20(23)25-13-16-9-6-5-7-10-16/h5-12,14-15H,13H2,1-4H3,(H,22,23,24)
InChIKeyUQEVMBUINPHPLI-UHFFFAOYSA-N
XLogP5.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The IUPAC name of benzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (CID 10066789) is benzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.
What is the SMILES notation for benzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The canonical SMILES for benzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The InChIKey is UQEVMBUINPHPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14(2)17-11-8-12-18(15(3)4)19(17)26-21(24)22-20(23)25-13-16-9-6-5-7-10-16/h5-12,14-15H,13H2,1-4H3,(H,22,23,24).
What are the key properties of benzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
benzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate has a molecular weight of 355.43 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is sourced from PubChem (CID 10066789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).