[3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate

C16H14BrNO3 — CID 23527622

IUPAC[3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)c2ccc(C)cc2)c(Br)c1
InChIInChI=1S/C16H14BrNO3/c1-10-3-5-12(6-4-10)16(20)18-15-8-7-13(9-14(15)17)21-11(2)19/h3-9H,1-2H3,(H,18,20)
InChIKeyRYQXCAQBHGOMTR-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.94
Rot. Bonds3

About [3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate

[3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate (PubChem CID 23527622) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is [3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate
PubChem CID23527622
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name[3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)c2ccc(C)cc2)c(Br)c1
InChIInChI=1S/C16H14BrNO3/c1-10-3-5-12(6-4-10)16(20)18-15-8-7-13(9-14(15)17)21-11(2)19/h3-9H,1-2H3,(H,18,20)
InChIKeyRYQXCAQBHGOMTR-UHFFFAOYSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dibromophenyl)-4-methylbenzamide
CID 2707201
[4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate
CID 5031417
[3-[[2-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927976
N-(2-bromo-4-methylphenyl)-4-(hydroxymethyl)benzamide
CID 2089579
N-(2-bromo-4-methylphenyl)-4-ethylbenzamide
CID 2547142
methyl 3-[(4-acetyloxybenzoyl)amino]-4-methylbenzoate
CID 9349702
N-(2-bromophenyl)-4-methoxybenzamide
CID 5176555
N-(2-bromo-5-methoxyphenyl)-4-methoxybenzamide
CID 62416430
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid
CID 142866220
[4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl] acetate
CID 2233798
N-(2-bromo-4-methylphenyl)-3,5-dichlorobenzamide
CID 4271620

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate?
The IUPAC name of [3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate (CID 23527622) is [3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate.
What is the SMILES notation for [3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate?
The canonical SMILES for [3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate is CC(=O)Oc1ccc(NC(=O)c2ccc(C)cc2)c(Br)c1.
What is the InChIKey of [3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate?
The InChIKey is RYQXCAQBHGOMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-10-3-5-12(6-4-10)16(20)18-15-8-7-13(9-14(15)17)21-11(2)19/h3-9H,1-2H3,(H,18,20).
What are the key properties of [3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate?
[3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate has a molecular weight of 348.20 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(4-methylbenzoyl)amino]phenyl] acetate is sourced from PubChem (CID 23527622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).