[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

C19H18BrCl2NO4 — CID 17260200

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCc1cc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)ccc1Br
InChIInChI=1S/C19H18BrCl2NO4/c1-12-9-14(5-6-15(12)20)23-18(24)11-27-19(25)3-2-8-26-17-7-4-13(21)10-16(17)22/h4-7,9-10H,2-3,8,11H2,1H3,(H,23,24)
InChIKeyUHGJJTORWYVYOW-UHFFFAOYSA-N
MW475.17 g/mol
LogP5.41
Rot. Bonds8

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 17260200) has the molecular formula C19H18BrCl2NO4 and a molecular weight of 475.17 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
PubChem CID17260200
Molecular FormulaC19H18BrCl2NO4
Molecular Weight475.17 g/mol
Exact Mass472.98
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCc1cc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)ccc1Br
InChIInChI=1S/C19H18BrCl2NO4/c1-12-9-14(5-6-15(12)20)23-18(24)11-27-19(25)3-2-8-26-17-7-4-13(21)10-16(17)22/h4-7,9-10H,2-3,8,11H2,1H3,(H,23,24)
InChIKeyUHGJJTORWYVYOW-UHFFFAOYSA-N
XLogP5.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.17
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 2357919
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 2510840
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2388095
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 16595399
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 16556562
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
CID 17261560
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 1349237
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289
[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 2517583
ethyl 4-(2-bromo-4-chlorophenoxy)butanoate
CID 91657428
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 2386650
N-(4-bromophenyl)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4174963

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (CID 17260200) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is Cc1cc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is UHGJJTORWYVYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrCl2NO4/c1-12-9-14(5-6-15(12)20)23-18(24)11-27-19(25)3-2-8-26-17-7-4-13(21)10-16(17)22/h4-7,9-10H,2-3,8,11H2,1H3,(H,23,24).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 475.17 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 17260200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).