(2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate

C18H18BrNO3 — CID 24671734

IUPAC(2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)Oc1ccc(C)cc1Br)c1ccccc1
InChIInChI=1S/C18H18BrNO3/c1-12-8-9-17(15(19)10-12)23-18(22)11-16(20-13(2)21)14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3,(H,20,21)
InChIKeyLMMHSMQEDYYCNA-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.93
Rot. Bonds5

About (2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate

(2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate (PubChem CID 24671734) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate
PubChem CID24671734
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name(2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(CC(=O)Oc1ccc(C)cc1Br)c1ccccc1
InChIInChI=1S/C18H18BrNO3/c1-12-8-9-17(15(19)10-12)23-18(22)11-16(20-13(2)21)14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3,(H,20,21)
InChIKeyLMMHSMQEDYYCNA-UHFFFAOYSA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate?
The IUPAC name of (2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate (CID 24671734) is (2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate?
The canonical SMILES for (2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate is CC(=O)NC(CC(=O)Oc1ccc(C)cc1Br)c1ccccc1.
What is the InChIKey of (2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate?
The InChIKey is LMMHSMQEDYYCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-12-8-9-17(15(19)10-12)23-18(22)11-16(20-13(2)21)14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3,(H,20,21).
What are the key properties of (2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate?
(2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate has a molecular weight of 376.25 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 24671734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).