4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide

C22H27BrClNO4 — CID 19205915

IUPAC4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
SMILESCOc1ccc(CCNC(=O)CCCOc2cc(C)c(Cl)c(C)c2Br)cc1OC
InChIInChI=1S/C22H27BrClNO4/c1-14-12-19(21(23)15(2)22(14)24)29-11-5-6-20(26)25-10-9-16-7-8-17(27-3)18(13-16)28-4/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,25,26)
InChIKeyQUDCIEQNAGZEGA-UHFFFAOYSA-N
MW484.82 g/mol
LogP5.25
Rot. Bonds10

About 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide (PubChem CID 19205915) has the molecular formula C22H27BrClNO4 and a molecular weight of 484.82 g/mol. Its IUPAC name is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
PubChem CID19205915
Molecular FormulaC22H27BrClNO4
Molecular Weight484.82 g/mol
Exact Mass483.08
IUPAC Name4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
SMILESCOc1ccc(CCNC(=O)CCCOc2cc(C)c(Cl)c(C)c2Br)cc1OC
InChIInChI=1S/C22H27BrClNO4/c1-14-12-19(21(23)15(2)22(14)24)29-11-5-6-20(26)25-10-9-16-7-8-17(27-3)18(13-16)28-4/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,25,26)
InChIKeyQUDCIEQNAGZEGA-UHFFFAOYSA-N
XLogP5.25
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.82
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenoxy)butanamide
CID 19175359
4-(2-bromo-4-ethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 19201982
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 19205848
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanediamide
CID 19860206
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)propanamide
CID 9245794
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)butanamide
CID 46532046
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(3,4-dimethoxyphenyl)acetamide
CID 19201755
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylanilino)propanamide
CID 109027750
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 19201987
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205996

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide (CID 19205915) is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide is COc1ccc(CCNC(=O)CCCOc2cc(C)c(Cl)c(C)c2Br)cc1OC.
What is the InChIKey of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide?
The InChIKey is QUDCIEQNAGZEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrClNO4/c1-14-12-19(21(23)15(2)22(14)24)29-11-5-6-20(26)25-10-9-16-7-8-17(27-3)18(13-16)28-4/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,25,26).
What are the key properties of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide?
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide has a molecular weight of 484.82 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 19205915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).