[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate

C23H19Br2NO4 — CID 19179693

IUPAC[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)COc3ccc(Br)cc3Br)cc2)c(C)c1
InChIInChI=1S/C23H19Br2NO4/c1-14-3-9-20(15(2)11-14)26-23(28)16-4-7-18(8-5-16)30-22(27)13-29-21-10-6-17(24)12-19(21)25/h3-12H,13H2,1-2H3,(H,26,28)
InChIKeyOQAJVLGFIRZKQN-UHFFFAOYSA-N
MW533.22 g/mol
LogP6.07
Rot. Bonds6

About [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate

[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate (PubChem CID 19179693) has the molecular formula C23H19Br2NO4 and a molecular weight of 533.22 g/mol. Its IUPAC name is [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate.

Molecular Properties

Compound Name[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate
PubChem CID19179693
Molecular FormulaC23H19Br2NO4
Molecular Weight533.22 g/mol
Exact Mass530.97
IUPAC Name[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)COc3ccc(Br)cc3Br)cc2)c(C)c1
InChIInChI=1S/C23H19Br2NO4/c1-14-3-9-20(15(2)11-14)26-23(28)16-4-7-18(8-5-16)30-22(27)13-29-21-10-6-17(24)12-19(21)25/h3-12H,13H2,1-2H3,(H,26,28)
InChIKeyOQAJVLGFIRZKQN-UHFFFAOYSA-N
XLogP6.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.22
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)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

[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate
CID 19180367
2-(2,4-dibromophenoxy)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 2632532
methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate
CID 55916233
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate
CID 19180365
3-bromo-N-(2,4-dimethylphenyl)-4-phenylmethoxybenzamide
CID 54793446
[4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate
CID 5031417
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate
CID 19181567
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-ethylphenoxy)acetate
CID 19180303
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 19180385
N-(2,4-dibromophenyl)-4-methylbenzamide
CID 2707201
4-bromo-N-(4-ethoxy-2-methylphenyl)benzamide
CID 47267913
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate
CID 1193360

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate?
The IUPAC name of [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate (CID 19179693) is [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate.
What is the SMILES notation for [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate?
The canonical SMILES for [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate is Cc1ccc(NC(=O)c2ccc(OC(=O)COc3ccc(Br)cc3Br)cc2)c(C)c1.
What is the InChIKey of [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate?
The InChIKey is OQAJVLGFIRZKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2NO4/c1-14-3-9-20(15(2)11-14)26-23(28)16-4-7-18(8-5-16)30-22(27)13-29-21-10-6-17(24)12-19(21)25/h3-12H,13H2,1-2H3,(H,26,28).
What are the key properties of [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate?
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate has a molecular weight of 533.22 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate is sourced from PubChem (CID 19179693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).