2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide

C20H23Cl2FN2O4 — CID 138632361

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NCCC(O)CNCCOc1ccc(Cl)cc1
InChIInChI=1S/C20H23Cl2FN2O4/c21-14-1-3-16(4-2-14)28-10-9-24-12-15(26)7-8-25-20(27)13-29-17-5-6-18(22)19(23)11-17/h1-6,11,15,24,26H,7-10,12-13H2,(H,25,27)
InChIKeyZTZAUQJFRTYNAQ-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.05
Rot. Bonds12

About 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide (PubChem CID 138632361) has the molecular formula C20H23Cl2FN2O4 and a molecular weight of 445.32 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide
PubChem CID138632361
Molecular FormulaC20H23Cl2FN2O4
Molecular Weight445.32 g/mol
Exact Mass444.10
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NCCC(O)CNCCOc1ccc(Cl)cc1
InChIInChI=1S/C20H23Cl2FN2O4/c21-14-1-3-16(4-2-14)28-10-9-24-12-15(26)7-8-25-20(27)13-29-17-5-6-18(22)19(23)11-17/h1-6,11,15,24,26H,7-10,12-13H2,(H,25,27)
InChIKeyZTZAUQJFRTYNAQ-UHFFFAOYSA-N
XLogP3.05
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 155302933
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide
CID 138632447
(2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid
CID 155303446
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
CID 155303042
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide
CID 155303138
2-(3,4-difluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 138632756
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid
CID 138632179
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-3-hydroxy-4-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]butyl]acetamide
CID 138632457
(3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide
CID 166896196
[(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 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide (CID 138632361) is 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NCCC(O)CNCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide?
The InChIKey is ZTZAUQJFRTYNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2FN2O4/c21-14-1-3-16(4-2-14)28-10-9-24-12-15(26)7-8-25-20(27)13-29-17-5-6-18(22)19(23)11-17/h1-6,11,15,24,26H,7-10,12-13H2,(H,25,27).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide has a molecular weight of 445.32 g/mol, XLogP of 3.05, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide is sourced from PubChem (CID 138632361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).