tert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate

C21H23FINO2 — CID 134853423

IUPACtert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(F)=Cc1ccc(I)cc1
InChIInChI=1S/C21H23FINO2/c1-21(2,3)26-20(25)24-19(14-15-7-5-4-6-8-15)18(22)13-16-9-11-17(23)12-10-16/h4-13,19H,14H2,1-3H3,(H,24,25)
InChIKeyCXQPZSLPNCBYHX-UHFFFAOYSA-N
MW467.32 g/mol
LogP5.74
Rot. Bonds5

About tert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate

tert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate (PubChem CID 134853423) has the molecular formula C21H23FINO2 and a molecular weight of 467.32 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate
PubChem CID134853423
Molecular FormulaC21H23FINO2
Molecular Weight467.32 g/mol
Exact Mass467.08
IUPAC Nametert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(F)=Cc1ccc(I)cc1
InChIInChI=1S/C21H23FINO2/c1-21(2,3)26-20(25)24-19(14-15-7-5-4-6-8-15)18(22)13-16-9-11-17(23)12-10-16/h4-13,19H,14H2,1-3H3,(H,24,25)
InChIKeyCXQPZSLPNCBYHX-UHFFFAOYSA-N
XLogP5.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.32
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate (CID 134853423) is tert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(F)=Cc1ccc(I)cc1.
What is the InChIKey of tert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate?
The InChIKey is CXQPZSLPNCBYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FINO2/c1-21(2,3)26-20(25)24-19(14-15-7-5-4-6-8-15)18(22)13-16-9-11-17(23)12-10-16/h4-13,19H,14H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate?
tert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate has a molecular weight of 467.32 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-4-(4-iodophenyl)-1-phenylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 134853423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).