methyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate

C15H12BrCl2NO2 — CID 63524457

IUPACmethyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate
SMILESCOC(=O)C(Nc1cccc(Br)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12BrCl2NO2/c1-21-15(20)14(9-5-6-12(17)13(18)7-9)19-11-4-2-3-10(16)8-11/h2-8,14,19H,1H3
InChIKeyYZTPTYZFCBQVFA-UHFFFAOYSA-N
MW389.08 g/mol
LogP5.08
Rot. Bonds4

About methyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate

methyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate (PubChem CID 63524457) has the molecular formula C15H12BrCl2NO2 and a molecular weight of 389.08 g/mol. Its IUPAC name is methyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate
PubChem CID63524457
Molecular FormulaC15H12BrCl2NO2
Molecular Weight389.08 g/mol
Exact Mass386.94
IUPAC Namemethyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate
SMILESCOC(=O)C(Nc1cccc(Br)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12BrCl2NO2/c1-21-15(20)14(9-5-6-12(17)13(18)7-9)19-11-4-2-3-10(16)8-11/h2-8,14,19H,1H3
InChIKeyYZTPTYZFCBQVFA-UHFFFAOYSA-N
XLogP5.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.08
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate 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

methyl 2-(3-bromoanilino)-2-(2-chlorophenyl)acetate
CID 60727309
2-(3,4-dichlorophenyl)-2-(3-methoxyanilino)acetamide
CID 60995627
methyl 2-(3-bromo-4-fluorophenyl)-2-(3-chloroanilino)acetate
CID 60991555
methyl 2-(4-bromophenyl)-2-(3-fluoroanilino)acetate
CID 60993451
methyl 2-(4-bromophenyl)-2-(3-methoxyanilino)acetate
CID 60994307
ethyl 2-anilino-2-(3,4-dichlorophenyl)acetate
CID 60991921
2-(3-bromoanilino)-2-(4-chlorophenyl)acetamide
CID 54891742
2-(3-bromoanilino)-2-(4-propan-2-ylphenyl)acetamide
CID 61006544
2-(3-chloroanilino)-2-(3,4-dichlorophenyl)acetamide
CID 61005060
methyl 2-(3-bromoanilino)-2-(5-bromothiophen-2-yl)acetate
CID 61347397
methyl 2-(3,4-dichlorophenyl)-2-(2-fluoroanilino)acetate
CID 60993465
methyl 2-(3-bromoanilino)-2-(2-fluorophenyl)acetate
CID 60992716

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate?
The IUPAC name of methyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate (CID 63524457) is methyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for methyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for methyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate is COC(=O)C(Nc1cccc(Br)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate?
The InChIKey is YZTPTYZFCBQVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2NO2/c1-21-15(20)14(9-5-6-12(17)13(18)7-9)19-11-4-2-3-10(16)8-11/h2-8,14,19H,1H3.
What are the key properties of methyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate?
methyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate has a molecular weight of 389.08 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromoanilino)-2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 63524457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).