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

C20H17Cl5FNO3 — CID 19119995

IUPACN-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
SMILESO=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)N(Cc1ccc(F)cc1)CC1CCCO1
InChIInChI=1S/C20H17Cl5FNO3/c21-15-16(22)18(24)20(19(25)17(15)23)30-10-14(28)27(9-13-2-1-7-29-13)8-11-3-5-12(26)6-4-11/h3-6,13H,1-2,7-10H2
InChIKeyRHFBBDSAUJUFJD-UHFFFAOYSA-N
MW515.62 g/mol
LogP6.68
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide (PubChem CID 19119995) has the molecular formula C20H17Cl5FNO3 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
PubChem CID19119995
Molecular FormulaC20H17Cl5FNO3
Molecular Weight515.62 g/mol
Exact Mass512.96
IUPAC NameN-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
SMILESO=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)N(Cc1ccc(F)cc1)CC1CCCO1
InChIInChI=1S/C20H17Cl5FNO3/c21-15-16(22)18(24)20(19(25)17(15)23)30-10-14(28)27(9-13-2-1-7-29-13)8-11-3-5-12(26)6-4-11/h3-6,13H,1-2,7-10H2
InChIKeyRHFBBDSAUJUFJD-UHFFFAOYSA-N
XLogP6.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 56.68
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-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
CID 19119996
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40850277
N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40784128
N-[[4-(dimethylamino)phenyl]methyl]-2-(2-fluorophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40841911
N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 42387343
2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40871161
N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
CID 40871167
2-(2,5-dioxoimidazolidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 46994502
(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40851049
2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 51895882
N-[(4-fluorophenyl)methyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 19119950
2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40841722

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide (CID 19119995) is N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide is O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)N(Cc1ccc(F)cc1)CC1CCCO1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?
The InChIKey is RHFBBDSAUJUFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl5FNO3/c21-15-16(22)18(24)20(19(25)17(15)23)30-10-14(28)27(9-13-2-1-7-29-13)8-11-3-5-12(26)6-4-11/h3-6,13H,1-2,7-10H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?
N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide has a molecular weight of 515.62 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide is sourced from PubChem (CID 19119995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).