benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate

C22H23ClFN3O5 — CID 155302893

About benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate

benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate (PubChem CID 155302893) has the molecular formula C22H23ClFN3O5 and a molecular weight of 463.89 g/mol. Its IUPAC name is benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate
• PubChem CID: 155302893
• Molecular Formula: C22H23ClFN3O5
• Molecular Weight: 463.89 g/mol
• Exact Mass: 463.13
• IUPAC Name: benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate
• SMILES: C=C(CCNC(=O)CNC(=O)OCc1ccccc1)NC(=O)COc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C22H23ClFN3O5/c1-15(27-21(29)14-31-17-7-8-18(23)19(24)11-17)9-10-25-20(28)12-26-22(30)32-13-16-5-3-2-4-6-16/h2-8,11H,1,9-10,12-14H2,(H,25,28)(H,26,30)(H,27,29)
• InChIKey: JLECNDQJBITENE-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.89
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate (CID 155302893) is benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate is C=C(CCNC(=O)CNC(=O)OCc1ccccc1)NC(=O)COc1ccc(Cl)c(F)c1.

What is the InChIKey of benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate?

The InChIKey is JLECNDQJBITENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O5/c1-15(27-21(29)14-31-17-7-8-18(23)19(24)11-17)9-10-25-20(28)12-26-22(30)32-13-16-5-3-2-4-6-16/h2-8,11H,1,9-10,12-14H2,(H,25,28)(H,26,30)(H,27,29).

What are the key properties of benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate?

benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate has a molecular weight of 463.89 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 155302893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).