4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide

C17H23BrClNO3 — CID 19205856

IUPAC4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide
SMILESCc1cc(OCCCC(=O)NCC2CCCO2)c(Br)c(C)c1Cl
InChIInChI=1S/C17H23BrClNO3/c1-11-9-14(16(18)12(2)17(11)19)23-8-4-6-15(21)20-10-13-5-3-7-22-13/h9,13H,3-8,10H2,1-2H3,(H,20,21)
InChIKeySQEFOZZSXQOBHY-UHFFFAOYSA-N
MW404.73 g/mol
LogP4.17
Rot. Bonds7

About 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 19205856) has the molecular formula C17H23BrClNO3 and a molecular weight of 404.73 g/mol. Its IUPAC name is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide
PubChem CID19205856
Molecular FormulaC17H23BrClNO3
Molecular Weight404.73 g/mol
Exact Mass403.05
IUPAC Name4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide
SMILESCc1cc(OCCCC(=O)NCC2CCCO2)c(Br)c(C)c1Cl
InChIInChI=1S/C17H23BrClNO3/c1-11-9-14(16(18)12(2)17(11)19)23-8-4-6-15(21)20-10-13-5-3-7-22-13/h9,13H,3-8,10H2,1-2H3,(H,20,21)
InChIKeySQEFOZZSXQOBHY-UHFFFAOYSA-N
XLogP4.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.73
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide
CID 2862808
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 19205848
3-(2-chlorophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 94087930
3-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 51077938
2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 2922415
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 9338818
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9338815
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7470120
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide
CID 19205971
4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
CID 60698794
3-(4-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17034638
6-oxo-6-(oxolan-2-ylmethylamino)hexanoic acid
CID 43529693

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide (CID 19205856) is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide is Cc1cc(OCCCC(=O)NCC2CCCO2)c(Br)c(C)c1Cl.
What is the InChIKey of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is SQEFOZZSXQOBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrClNO3/c1-11-9-14(16(18)12(2)17(11)19)23-8-4-6-15(21)20-10-13-5-3-7-22-13/h9,13H,3-8,10H2,1-2H3,(H,20,21).
What are the key properties of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide?
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 404.73 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 19205856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).