N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide

C20H16Cl2F5NO3 — CID 40871167

IUPACN-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
SMILESO=C(COc1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(Cl)cc1Cl)C[C@H]1CCCO1
InChIInChI=1S/C20H16Cl2F5NO3/c21-11-4-3-10(13(22)6-11)7-28(8-12-2-1-5-30-12)14(29)9-31-20-18(26)16(24)15(23)17(25)19(20)27/h3-4,6,12H,1-2,5,7-9H2/t12-/m1/s1
InChIKeyUSBAAMKXRIOZOS-GFCCVEGCSA-N
MW484.25 g/mol
LogP5.28
Rot. Bonds7

About N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide

N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide (PubChem CID 40871167) has the molecular formula C20H16Cl2F5NO3 and a molecular weight of 484.25 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
PubChem CID40871167
Molecular FormulaC20H16Cl2F5NO3
Molecular Weight484.25 g/mol
Exact Mass483.04
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
SMILESO=C(COc1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(Cl)cc1Cl)C[C@H]1CCCO1
InChIInChI=1S/C20H16Cl2F5NO3/c21-11-4-3-10(13(22)6-11)7-28(8-12-2-1-5-30-12)14(29)9-31-20-18(26)16(24)15(23)17(25)19(20)27/h3-4,6,12H,1-2,5,7-9H2/t12-/m1/s1
InChIKeyUSBAAMKXRIOZOS-GFCCVEGCSA-N
XLogP5.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.25
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40871759
N-[(2,4-dichlorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40871171
2-(2,4-dichlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 19120019
N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
CID 19119996
2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40871197
N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
CID 19119995
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40850277
N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
CID 19120015
2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide
CID 3352017
2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40871161
2-(2-chlorophenoxy)-N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 78798881
N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40784128

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide (CID 40871167) is N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide is O=C(COc1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(Cl)cc1Cl)C[C@H]1CCCO1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide?
The InChIKey is USBAAMKXRIOZOS-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16Cl2F5NO3/c21-11-4-3-10(13(22)6-11)7-28(8-12-2-1-5-30-12)14(29)9-31-20-18(26)16(24)15(23)17(25)19(20)27/h3-4,6,12H,1-2,5,7-9H2/t12-/m1/s1.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide?
N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide has a molecular weight of 484.25 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide is sourced from PubChem (CID 40871167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).