3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid

C12H11NO5 — CID 163511042

IUPAC3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid
SMILESC=CC(=O)Nc1ccc(OC(=O)CC(=O)O)cc1
InChIInChI=1S/C12H11NO5/c1-2-10(14)13-8-3-5-9(6-4-8)18-12(17)7-11(15)16/h2-6H,1,7H2,(H,13,14)(H,15,16)
InChIKeyDCSMESOBROFLCL-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.19
Rot. Bonds5

About 3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid

3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid (PubChem CID 163511042) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid
PubChem CID163511042
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid
SMILESC=CC(=O)Nc1ccc(OC(=O)CC(=O)O)cc1
InChIInChI=1S/C12H11NO5/c1-2-10(14)13-8-3-5-9(6-4-8)18-12(17)7-11(15)16/h2-6H,1,7H2,(H,13,14)(H,15,16)
InChIKeyDCSMESOBROFLCL-UHFFFAOYSA-N
XLogP1.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid?
The IUPAC name of 3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid (CID 163511042) is 3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid is C=CC(=O)Nc1ccc(OC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid?
The InChIKey is DCSMESOBROFLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-2-10(14)13-8-3-5-9(6-4-8)18-12(17)7-11(15)16/h2-6H,1,7H2,(H,13,14)(H,15,16).
What are the key properties of 3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid?
3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid has a molecular weight of 249.22 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid is sourced from PubChem (CID 163511042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).