(2-acetamidophenyl) 3-bromo-4-ethoxybenzoate

C17H16BrNO4 — CID 23013408

IUPAC(2-acetamidophenyl) 3-bromo-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccccc2NC(C)=O)cc1Br
InChIInChI=1S/C17H16BrNO4/c1-3-22-15-9-8-12(10-13(15)18)17(21)23-16-7-5-4-6-14(16)19-11(2)20/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyNDHJXRKIJARAGA-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.03
Rot. Bonds5

About (2-acetamidophenyl) 3-bromo-4-ethoxybenzoate

(2-acetamidophenyl) 3-bromo-4-ethoxybenzoate (PubChem CID 23013408) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is (2-acetamidophenyl) 3-bromo-4-ethoxybenzoate.

Molecular Properties

Compound Name(2-acetamidophenyl) 3-bromo-4-ethoxybenzoate
PubChem CID23013408
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name(2-acetamidophenyl) 3-bromo-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccccc2NC(C)=O)cc1Br
InChIInChI=1S/C17H16BrNO4/c1-3-22-15-9-8-12(10-13(15)18)17(21)23-16-7-5-4-6-14(16)19-11(2)20/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyNDHJXRKIJARAGA-UHFFFAOYSA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-phenylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013390
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
3-bromo-4-ethoxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 17151006
3-bromo-N-(2-ethoxyphenyl)-4-propan-2-yloxybenzamide
CID 17355255
quinolin-8-yl 3-bromo-4-ethoxybenzoate
CID 1104066
(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013422
(2-acetylphenyl) 3-bromo-4-butoxybenzoate
CID 23012217
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013394
(2-acetamidophenyl) 3-chlorobenzoate
CID 23011243
N-(4-benzamidophenyl)-3-bromo-4-ethoxybenzamide
CID 1095399
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
CID 104656822

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl) 3-bromo-4-ethoxybenzoate?
The IUPAC name of (2-acetamidophenyl) 3-bromo-4-ethoxybenzoate (CID 23013408) is (2-acetamidophenyl) 3-bromo-4-ethoxybenzoate.
What is the SMILES notation for (2-acetamidophenyl) 3-bromo-4-ethoxybenzoate?
The canonical SMILES for (2-acetamidophenyl) 3-bromo-4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccccc2NC(C)=O)cc1Br.
What is the InChIKey of (2-acetamidophenyl) 3-bromo-4-ethoxybenzoate?
The InChIKey is NDHJXRKIJARAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-3-22-15-9-8-12(10-13(15)18)17(21)23-16-7-5-4-6-14(16)19-11(2)20/h4-10H,3H2,1-2H3,(H,19,20).
What are the key properties of (2-acetamidophenyl) 3-bromo-4-ethoxybenzoate?
(2-acetamidophenyl) 3-bromo-4-ethoxybenzoate has a molecular weight of 378.22 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl) 3-bromo-4-ethoxybenzoate is sourced from PubChem (CID 23013408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).