N-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide

C18H16Cl5NO3 — CID 19178102

IUPACN-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
SMILESCCCCOc1ccc(NC(=O)COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C18H16Cl5NO3/c1-2-3-8-26-11-6-4-10(5-7-11)24-12(25)9-27-18-16(22)14(20)13(19)15(21)17(18)23/h4-7H,2-3,8-9H2,1H3,(H,24,25)
InChIKeyRAQUZTHAAFNCFP-UHFFFAOYSA-N
MW471.60 g/mol
LogP7.15
Rot. Bonds8

About N-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide

N-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide (PubChem CID 19178102) has the molecular formula C18H16Cl5NO3 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
PubChem CID19178102
Molecular FormulaC18H16Cl5NO3
Molecular Weight471.60 g/mol
Exact Mass468.96
IUPAC NameN-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
SMILESCCCCOc1ccc(NC(=O)COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C18H16Cl5NO3/c1-2-3-8-26-11-6-4-10(5-7-11)24-12(25)9-27-18-16(22)14(20)13(19)15(21)17(18)23/h4-7H,2-3,8-9H2,1H3,(H,24,25)
InChIKeyRAQUZTHAAFNCFP-UHFFFAOYSA-N
XLogP7.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butoxyphenyl)butanamide
CID 4939679
2-(4-butoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 4732728
2-(4-butoxyphenoxy)-N-(4-fluorophenyl)acetamide
CID 4732741
N-(4-decoxyphenyl)butanamide
CID 143303175
N-(4-ethoxyphenyl)-2-(2,3,4,6-tetrachlorophenoxy)acetamide
CID 45050935
2-(4-bromo-2,6-dimethylphenoxy)-N-(4-pentoxyphenyl)acetamide
CID 19175449
N-[4-[[2-(4-butoxyanilino)acetyl]amino]phenyl]butanamide
CID 54820523
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(4-butoxyphenyl)acetamide
CID 9319776
N-(4-butoxyphenyl)-4-chloro-3-oxobutanamide
CID 86085485
N-(4-methoxyphenyl)-2-(4-propoxyphenoxy)acetamide
CID 4732668
2-(4-methylphenoxy)-N-(4-propoxyphenyl)acetamide
CID 4943007
N-[4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]butanamide
CID 17202439

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?
The IUPAC name of N-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide (CID 19178102) is N-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide.
What is the SMILES notation for N-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?
The canonical SMILES for N-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide is CCCCOc1ccc(NC(=O)COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?
The InChIKey is RAQUZTHAAFNCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl5NO3/c1-2-3-8-26-11-6-4-10(5-7-11)24-12(25)9-27-18-16(22)14(20)13(19)15(21)17(18)23/h4-7H,2-3,8-9H2,1H3,(H,24,25).
What are the key properties of N-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?
N-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide has a molecular weight of 471.60 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide is sourced from PubChem (CID 19178102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).