tert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate

C27H34N2O5 — CID 10950722

IUPACtert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate
SMILESCOc1cc(C2=NC(C)(C)CO2)c(-c2ccccc2/C=C/N(C)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C27H34N2O5/c1-26(2,3)34-25(30)29(6)14-13-18-11-9-10-12-19(18)20-15-22(31-7)23(32-8)16-21(20)24-28-27(4,5)17-33-24/h9-16H,17H2,1-8H3/b14-13+
InChIKeyWCNYUZWXAXWFSD-BUHFOSPRSA-N
MW466.58 g/mol
LogP5.76
Rot. Bonds6

About tert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate

tert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate (PubChem CID 10950722) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate
PubChem CID10950722
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Nametert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate
SMILESCOc1cc(C2=NC(C)(C)CO2)c(-c2ccccc2/C=C/N(C)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C27H34N2O5/c1-26(2,3)34-25(30)29(6)14-13-18-11-9-10-12-19(18)20-15-22(31-7)23(32-8)16-21(20)24-28-27(4,5)17-33-24/h9-16H,17H2,1-8H3/b14-13+
InChIKeyWCNYUZWXAXWFSD-BUHFOSPRSA-N
XLogP5.76
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate (CID 10950722) is tert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate is COc1cc(C2=NC(C)(C)CO2)c(-c2ccccc2/C=C/N(C)C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate?
The InChIKey is WCNYUZWXAXWFSD-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-26(2,3)34-25(30)29(6)14-13-18-11-9-10-12-19(18)20-15-22(31-7)23(32-8)16-21(20)24-28-27(4,5)17-33-24/h9-16H,17H2,1-8H3/b14-13+.
What are the key properties of tert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate?
tert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate has a molecular weight of 466.58 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[2-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4,5-dimethoxyphenyl]phenyl]ethenyl]-N-methylcarbamate is sourced from PubChem (CID 10950722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).