[4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate

C17H16BrNO3 — CID 5031417

IUPAC[4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C17H16BrNO3/c1-3-16(20)22-13-7-5-12(6-8-13)17(21)19-15-9-4-11(2)10-14(15)18/h4-10H,3H2,1-2H3,(H,19,21)
InChIKeyRHMCABIMZPELJL-UHFFFAOYSA-N
MW362.22 g/mol
LogP4.33
Rot. Bonds4

About [4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate

[4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate (PubChem CID 5031417) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is [4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate
PubChem CID5031417
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name[4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C17H16BrNO3/c1-3-16(20)22-13-7-5-12(6-8-13)17(21)19-15-9-4-11(2)10-14(15)18/h4-10H,3H2,1-2H3,(H,19,21)
InChIKeyRHMCABIMZPELJL-UHFFFAOYSA-N
XLogP4.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate 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

N-(2-bromo-4-methylphenyl)-4-ethylbenzamide
CID 2547142
[4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate
CID 2993801
[3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate
CID 23527622
N-(2-bromo-4-methylphenyl)-4-(hydroxymethyl)benzamide
CID 2089579
[4-[(2-acetamidophenyl)carbamoyl]phenyl] propanoate
CID 2993612
N-(2,4-dibromophenyl)-4-methylbenzamide
CID 2707201
3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate
CID 54689227
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate
CID 19179693
phenyl N-(2-bromo-4-methylphenyl)carbamate
CID 3453949
N-(2-bromo-4-methylphenyl)-3,5-dichlorobenzamide
CID 4271620
[4-[(2-cyanophenyl)carbamoyl]phenyl] propanoate
CID 2996679
N-(2-bromo-4-methylphenyl)pyrimidine-5-carboxamide
CID 110862940

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate?
The IUPAC name of [4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate (CID 5031417) is [4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate.
What is the SMILES notation for [4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate?
The canonical SMILES for [4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate is CCC(=O)Oc1ccc(C(=O)Nc2ccc(C)cc2Br)cc1.
What is the InChIKey of [4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate?
The InChIKey is RHMCABIMZPELJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-3-16(20)22-13-7-5-12(6-8-13)17(21)19-15-9-4-11(2)10-14(15)18/h4-10H,3H2,1-2H3,(H,19,21).
What are the key properties of [4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate?
[4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate has a molecular weight of 362.22 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate is sourced from PubChem (CID 5031417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).