(3-acetamidophenyl) 2-(4-bromophenoxy)acetate

C16H14BrNO4 — CID 1002529

IUPAC(3-acetamidophenyl) 2-(4-bromophenoxy)acetate
SMILESCC(=O)Nc1cccc(OC(=O)COc2ccc(Br)cc2)c1
InChIInChI=1S/C16H14BrNO4/c1-11(19)18-13-3-2-4-15(9-13)22-16(20)10-21-14-7-5-12(17)6-8-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyGTYBXIQRUMPZRN-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.39
Rot. Bonds5

About (3-acetamidophenyl) 2-(4-bromophenoxy)acetate

(3-acetamidophenyl) 2-(4-bromophenoxy)acetate (PubChem CID 1002529) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is (3-acetamidophenyl) 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name(3-acetamidophenyl) 2-(4-bromophenoxy)acetate
PubChem CID1002529
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name(3-acetamidophenyl) 2-(4-bromophenoxy)acetate
SMILESCC(=O)Nc1cccc(OC(=O)COc2ccc(Br)cc2)c1
InChIInChI=1S/C16H14BrNO4/c1-11(19)18-13-3-2-4-15(9-13)22-16(20)10-21-14-7-5-12(17)6-8-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyGTYBXIQRUMPZRN-UHFFFAOYSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3-acetamidophenyl) 2-(4-bromophenoxy)acetate?
The IUPAC name of (3-acetamidophenyl) 2-(4-bromophenoxy)acetate (CID 1002529) is (3-acetamidophenyl) 2-(4-bromophenoxy)acetate.
What is the SMILES notation for (3-acetamidophenyl) 2-(4-bromophenoxy)acetate?
The canonical SMILES for (3-acetamidophenyl) 2-(4-bromophenoxy)acetate is CC(=O)Nc1cccc(OC(=O)COc2ccc(Br)cc2)c1.
What is the InChIKey of (3-acetamidophenyl) 2-(4-bromophenoxy)acetate?
The InChIKey is GTYBXIQRUMPZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-11(19)18-13-3-2-4-15(9-13)22-16(20)10-21-14-7-5-12(17)6-8-14/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of (3-acetamidophenyl) 2-(4-bromophenoxy)acetate?
(3-acetamidophenyl) 2-(4-bromophenoxy)acetate has a molecular weight of 364.20 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl) 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 1002529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).