N-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide

C22H19BrCl2F2N2O5 — CID 155303373

IUPACN-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide
SMILESC=CC(NC(=O)COc1ccc(Cl)c(F)c1)C(Br)C(=O)CNC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C22H19BrCl2F2N2O5/c1-2-18(29-21(32)11-34-13-4-6-15(25)17(27)8-13)22(23)19(30)9-28-20(31)10-33-12-3-5-14(24)16(26)7-12/h2-8,18,22H,1,9-11H2,(H,28,31)(H,29,32)
InChIKeyDOFIIZOVFSIICS-UHFFFAOYSA-N
MW580.21 g/mol
LogP3.85
Rot. Bonds12

About N-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide

N-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide (PubChem CID 155303373) has the molecular formula C22H19BrCl2F2N2O5 and a molecular weight of 580.21 g/mol. Its IUPAC name is N-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide
PubChem CID155303373
Molecular FormulaC22H19BrCl2F2N2O5
Molecular Weight580.21 g/mol
Exact Mass577.98
IUPAC NameN-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide
SMILESC=CC(NC(=O)COc1ccc(Cl)c(F)c1)C(Br)C(=O)CNC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C22H19BrCl2F2N2O5/c1-2-18(29-21(32)11-34-13-4-6-15(25)17(27)8-13)22(23)19(30)9-28-20(31)10-33-12-3-5-14(24)16(26)7-12/h2-8,18,22H,1,9-11H2,(H,28,31)(H,29,32)
InChIKeyDOFIIZOVFSIICS-UHFFFAOYSA-N
XLogP3.85
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.21
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-ethenylacetamide
CID 155716981
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-oxobutyl]acetamide
CID 138632283
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide
CID 155264852
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716
2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(3,4-dichlorophenoxy)ethylamino]-2-hydroxyhex-5-enyl]acetamide
CID 138632427
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid
CID 138632179
N-(2-chloroprop-2-enyl)-2-(3,4-dichlorophenoxy)acetamide
CID 115636790
(3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide
CID 166896196
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-(1,3-oxazol-4-ylmethyl)hept-6-enamide
CID 166896144
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-2-phenylacetamide
CID 138632411
[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate
CID 138632788

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide?
The IUPAC name of N-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide (CID 155303373) is N-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide.
What is the SMILES notation for N-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide?
The canonical SMILES for N-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide is C=CC(NC(=O)COc1ccc(Cl)c(F)c1)C(Br)C(=O)CNC(=O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide?
The InChIKey is DOFIIZOVFSIICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrCl2F2N2O5/c1-2-18(29-21(32)11-34-13-4-6-15(25)17(27)8-13)22(23)19(30)9-28-20(31)10-33-12-3-5-14(24)16(26)7-12/h2-8,18,22H,1,9-11H2,(H,28,31)(H,29,32).
What are the key properties of N-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide?
N-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide has a molecular weight of 580.21 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide is sourced from PubChem (CID 155303373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).