N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide

C17H15NO6 — CID 2214195

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide
SMILESCOc1cc(C=O)ccc1OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO6/c1-21-15-6-11(8-19)2-4-13(15)22-9-17(20)18-12-3-5-14-16(7-12)24-10-23-14/h2-8H,9-10H2,1H3,(H,18,20)
InChIKeyBQFWUHCAYRRMFC-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.25
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide

N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide (PubChem CID 2214195) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide
PubChem CID2214195
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide
SMILESCOc1cc(C=O)ccc1OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO6/c1-21-15-6-11(8-19)2-4-13(15)22-9-17(20)18-12-3-5-14-16(7-12)24-10-23-14/h2-8H,9-10H2,1H3,(H,18,20)
InChIKeyBQFWUHCAYRRMFC-UHFFFAOYSA-N
XLogP2.25
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide (CID 2214195) is N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide is COc1cc(C=O)ccc1OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide?
The InChIKey is BQFWUHCAYRRMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-21-15-6-11(8-19)2-4-13(15)22-9-17(20)18-12-3-5-14-16(7-12)24-10-23-14/h2-8H,9-10H2,1H3,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide has a molecular weight of 329.31 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide is sourced from PubChem (CID 2214195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).