[4-(butanoylamino)phenyl] prop-2-enoate

C13H15NO3 — CID 23635727

IUPAC[4-(butanoylamino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(NC(=O)CCC)cc1
InChIInChI=1S/C13H15NO3/c1-3-5-12(15)14-10-6-8-11(9-7-10)17-13(16)4-2/h4,6-9H,2-3,5H2,1H3,(H,14,15)
InChIKeyREOLFFCHHJYMLZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.52
Rot. Bonds5

About [4-(butanoylamino)phenyl] prop-2-enoate

[4-(butanoylamino)phenyl] prop-2-enoate (PubChem CID 23635727) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is [4-(butanoylamino)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(butanoylamino)phenyl] prop-2-enoate
PubChem CID23635727
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name[4-(butanoylamino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(NC(=O)CCC)cc1
InChIInChI=1S/C13H15NO3/c1-3-5-12(15)14-10-6-8-11(9-7-10)17-13(16)4-2/h4,6-9H,2-3,5H2,1H3,(H,14,15)
InChIKeyREOLFFCHHJYMLZ-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [4-(butanoylamino)phenyl] prop-2-enoate?
The IUPAC name of [4-(butanoylamino)phenyl] prop-2-enoate (CID 23635727) is [4-(butanoylamino)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(butanoylamino)phenyl] prop-2-enoate?
The canonical SMILES for [4-(butanoylamino)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(NC(=O)CCC)cc1.
What is the InChIKey of [4-(butanoylamino)phenyl] prop-2-enoate?
The InChIKey is REOLFFCHHJYMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-5-12(15)14-10-6-8-11(9-7-10)17-13(16)4-2/h4,6-9H,2-3,5H2,1H3,(H,14,15).
What are the key properties of [4-(butanoylamino)phenyl] prop-2-enoate?
[4-(butanoylamino)phenyl] prop-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butanoylamino)phenyl] prop-2-enoate is sourced from PubChem (CID 23635727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).