tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate

C26H27FN2O2 — CID 46854611

IUPACtert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
SMILESCC(C)=C(c1ccncc1)c1ccc(-c2ccc(NC(=O)OC(C)(C)C)c(F)c2)cc1
InChIInChI=1S/C26H27FN2O2/c1-17(2)24(20-12-14-28-15-13-20)19-8-6-18(7-9-19)21-10-11-23(22(27)16-21)29-25(30)31-26(3,4)5/h6-16H,1-5H3,(H,29,30)
InChIKeyPLEDFXGDSGERPS-UHFFFAOYSA-N
MW418.51 g/mol
LogP7.08
Rot. Bonds4

About tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate

tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate (PubChem CID 46854611) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
PubChem CID46854611
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Nametert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
SMILESCC(C)=C(c1ccncc1)c1ccc(-c2ccc(NC(=O)OC(C)(C)C)c(F)c2)cc1
InChIInChI=1S/C26H27FN2O2/c1-17(2)24(20-12-14-28-15-13-20)19-8-6-18(7-9-19)21-10-11-23(22(27)16-21)29-25(30)31-26(3,4)5/h6-16H,1-5H3,(H,29,30)
InChIKeyPLEDFXGDSGERPS-UHFFFAOYSA-N
XLogP7.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate (CID 46854611) is tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate is CC(C)=C(c1ccncc1)c1ccc(-c2ccc(NC(=O)OC(C)(C)C)c(F)c2)cc1.
What is the InChIKey of tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate?
The InChIKey is PLEDFXGDSGERPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-17(2)24(20-12-14-28-15-13-20)19-8-6-18(7-9-19)21-10-11-23(22(27)16-21)29-25(30)31-26(3,4)5/h6-16H,1-5H3,(H,29,30).
What are the key properties of tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate?
tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate has a molecular weight of 418.51 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate is sourced from PubChem (CID 46854611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).