2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C23H21BrCl2N2O4 — CID 66543478

IUPAC2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(Br)c(CNc2cc(Cl)c(O)c(Cl)c2)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H21BrCl2N2O4/c1-13-3-5-14(6-4-13)28-21(29)12-32-23-16(17(24)7-8-20(23)31-2)11-27-15-9-18(25)22(30)19(26)10-15/h3-10,27,30H,11-12H2,1-2H3,(H,28,29)
InChIKeyVWDULABUVFSLRD-UHFFFAOYSA-N
MW540.24 g/mol
LogP6.41
Rot. Bonds8

About 2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66543478) has the molecular formula C23H21BrCl2N2O4 and a molecular weight of 540.24 g/mol. Its IUPAC name is 2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66543478
Molecular FormulaC23H21BrCl2N2O4
Molecular Weight540.24 g/mol
Exact Mass538.01
IUPAC Name2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(Br)c(CNc2cc(Cl)c(O)c(Cl)c2)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H21BrCl2N2O4/c1-13-3-5-14(6-4-13)28-21(29)12-32-23-16(17(24)7-8-20(23)31-2)11-27-15-9-18(25)22(30)19(26)10-15/h3-10,27,30H,11-12H2,1-2H3,(H,28,29)
InChIKeyVWDULABUVFSLRD-UHFFFAOYSA-N
XLogP6.41
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.24
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide 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-[3-bromo-2-[(3-chloro-4-methylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543803
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542946
2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543477
2-[2-chloro-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539432
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
2-(3-bromo-2-formyl-6-methoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 66529290
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-4-methylaniline
CID 66543424
N-[4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]acetamide
CID 66544074
2-[3-bromo-6-methoxy-2-[(2-morpholin-4-ylethylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539048
N-[4-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66543880
2-[2-bromo-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 5210106

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 66543478) is 2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1ccc(Br)c(CNc2cc(Cl)c(O)c(Cl)c2)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is VWDULABUVFSLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrCl2N2O4/c1-13-3-5-14(6-4-13)28-21(29)12-32-23-16(17(24)7-8-20(23)31-2)11-27-15-9-18(25)22(30)19(26)10-15/h3-10,27,30H,11-12H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 540.24 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66543478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).