2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide

C21H23NO7 — CID 159419255

IUPAC2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide
SMILESCCCNC(=O)COc1ccc(C=O)cc1.O=Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C12H15NO3.C9H8O4/c1-2-7-13-12(15)9-16-11-5-3-10(8-14)4-6-11;10-5-7-1-3-8(4-2-7)13-6-9(11)12/h3-6,8H,2,7,9H2,1H3,(H,13,15);1-5H,6H2,(H,11,12)
InChIKeyLPOARABWWVNROO-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.37
Rot. Bonds10

About 2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide

2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide (PubChem CID 159419255) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide.

Molecular Properties

Compound Name2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide
PubChem CID159419255
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide
SMILESCCCNC(=O)COc1ccc(C=O)cc1.O=Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C12H15NO3.C9H8O4/c1-2-7-13-12(15)9-16-11-5-3-10(8-14)4-6-11;10-5-7-1-3-8(4-2-7)13-6-9(11)12/h3-6,8H,2,7,9H2,1H3,(H,13,15);1-5H,6H2,(H,11,12)
InChIKeyLPOARABWWVNROO-UHFFFAOYSA-N
XLogP2.37
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-(4-formylphenoxy)acetate
CID 8808985
2-[[2-(4-phenylphenoxy)acetyl]amino]-N-propylacetamide
CID 9163146
N-benzyl-2-(4-formylphenoxy)acetamide
CID 17201664
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 4-formylbenzoate
CID 9019738
2-(2-bromo-4-formylphenoxy)-N-propylacetamide
CID 55025685
2-[[2-(2-ethoxy-4-formylphenoxy)acetyl]amino]-N-propylacetamide
CID 9201158
methyl N-[4-[2-oxo-2-(propylamino)ethoxy]phenyl]carbamate
CID 47059935
2-(4-chlorophenoxy)-N-[2-(propylamino)ethyl]acetamide
CID 62658790
N-propyl-2-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]acetamide
CID 8510023
N-(4-butylphenyl)-2-(4-formylphenoxy)acetamide
CID 23409214
N-(2-hydroxyethyl)-2-[4-[(E)-2-[4-[2-(2-hydroxyethylamino)-2-oxoethoxy]phenyl]ethenyl]phenoxy]acetamide
CID 134394160
4-aminophenol;2-(4-formylphenoxy)acetic acid
CID 88661366

Frequently Asked Questions

What is the IUPAC name of 2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide?
The IUPAC name of 2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide (CID 159419255) is 2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide.
What is the SMILES notation for 2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide?
The canonical SMILES for 2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide is CCCNC(=O)COc1ccc(C=O)cc1.O=Cc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide?
The InChIKey is LPOARABWWVNROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C9H8O4/c1-2-7-13-12(15)9-16-11-5-3-10(8-14)4-6-11;10-5-7-1-3-8(4-2-7)13-6-9(11)12/h3-6,8H,2,7,9H2,1H3,(H,13,15);1-5H,6H2,(H,11,12).
What are the key properties of 2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide?
2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide has a molecular weight of 401.42 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide is sourced from PubChem (CID 159419255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).