N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide

C16H12BrNO5 — CID 7820174

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide
SMILESO=Cc1cc(Br)ccc1OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12BrNO5/c17-11-1-3-13(10(5-11)7-19)21-8-16(20)18-12-2-4-14-15(6-12)23-9-22-14/h1-7H,8-9H2,(H,18,20)
InChIKeyWUECDVJYRQIPNG-UHFFFAOYSA-N
MW378.18 g/mol
LogP3.01
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide

N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide (PubChem CID 7820174) has the molecular formula C16H12BrNO5 and a molecular weight of 378.18 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide
PubChem CID7820174
Molecular FormulaC16H12BrNO5
Molecular Weight378.18 g/mol
Exact Mass376.99
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide
SMILESO=Cc1cc(Br)ccc1OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12BrNO5/c17-11-1-3-13(10(5-11)7-19)21-8-16(20)18-12-2-4-14-15(6-12)23-9-22-14/h1-7H,8-9H2,(H,18,20)
InChIKeyWUECDVJYRQIPNG-UHFFFAOYSA-N
XLogP3.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-formylphenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7819897
N-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyacetamide
CID 7786798
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(2,4-dibromophenoxy)acetamide
CID 39411957
2-(4-bromo-2-formylphenoxy)-N-(3-methylphenyl)acetamide
CID 975229
4-[[2-(4-bromo-2-formylphenoxy)acetyl]amino]benzamide
CID 7820218
2-(4-bromo-2-formylphenoxy)-N-(3,5-dichlorophenyl)acetamide
CID 17202094
N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 1249428
N-(4-bromophenyl)-2-(4-fluoro-2-formylphenoxy)acetamide
CID 107697645
2-(4-bromo-2-formylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide
CID 8862958
2-(4-bromo-2-formylphenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 18284474
N-(1,3-benzodioxol-5-yl)-2-(2-propoxyphenoxy)acetamide
CID 7730837
2-(4-bromo-2-formylphenoxy)-N-(3-cyanophenyl)acetamide
CID 7820172

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide (CID 7820174) is N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide is O=Cc1cc(Br)ccc1OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide?
The InChIKey is WUECDVJYRQIPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO5/c17-11-1-3-13(10(5-11)7-19)21-8-16(20)18-12-2-4-14-15(6-12)23-9-22-14/h1-7H,8-9H2,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide has a molecular weight of 378.18 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide is sourced from PubChem (CID 7820174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).