N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide

C20H12Cl6FNO3 — CID 19120147

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
SMILESO=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)N(Cc1ccco1)Cc1c(F)cccc1Cl
InChIInChI=1S/C20H12Cl6FNO3/c21-12-4-1-5-13(27)11(12)8-28(7-10-3-2-6-30-10)14(29)9-31-20-18(25)16(23)15(22)17(24)19(20)26/h1-6H,7-9H2
InChIKeyWEJNLRYPMYCIMN-UHFFFAOYSA-N
MW546.04 g/mol
LogP7.95
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide (PubChem CID 19120147) has the molecular formula C20H12Cl6FNO3 and a molecular weight of 546.04 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
PubChem CID19120147
Molecular FormulaC20H12Cl6FNO3
Molecular Weight546.04 g/mol
Exact Mass542.89
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
SMILESO=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)N(Cc1ccco1)Cc1c(F)cccc1Cl
InChIInChI=1S/C20H12Cl6FNO3/c21-12-4-1-5-13(27)11(12)8-28(7-10-3-2-6-30-10)14(29)9-31-20-18(25)16(23)15(22)17(24)19(20)26/h1-6H,7-9H2
InChIKeyWEJNLRYPMYCIMN-UHFFFAOYSA-N
XLogP7.95
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.04
LogP ≤ 57.95
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

N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
CID 19120148
2-(4-chloro-3,5-dimethylphenoxy)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 19120130
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 19120087
N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]acetamide
CID 19243809
4-butoxy-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 19120118
3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 19120207
N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
CID 19244113
N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 19120210
2-(3-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 19120272
3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile
CID 78823683
2-(2-chloro-6-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 2161159
2-(2-fluorophenoxy)-N-(furan-2-ylmethyl)-N-(2-thiophen-2-ylethyl)acetamide
CID 71781332

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide (CID 19120147) is N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide is O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)N(Cc1ccco1)Cc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?
The InChIKey is WEJNLRYPMYCIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl6FNO3/c21-12-4-1-5-13(27)11(12)8-28(7-10-3-2-6-30-10)14(29)9-31-20-18(25)16(23)15(22)17(24)19(20)26/h1-6H,7-9H2.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide has a molecular weight of 546.04 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide is sourced from PubChem (CID 19120147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).