ethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate

C14H15NO3 — CID 89426354

IUPACethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/c1ccc(C(N)=O)cc1
InChIInChI=1S/C14H15NO3/c1-2-18-13(16)6-4-3-5-11-7-9-12(10-8-11)14(15)17/h3-10H,2H2,1H3,(H2,15,17)/b5-3+,6-4+
InChIKeyPJKFZBDHWZKINI-GGWOSOGESA-N
MW245.28 g/mol
LogP1.92
Rot. Bonds5

About ethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate

ethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate (PubChem CID 89426354) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate
PubChem CID89426354
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/c1ccc(C(N)=O)cc1
InChIInChI=1S/C14H15NO3/c1-2-18-13(16)6-4-3-5-11-7-9-12(10-8-11)14(15)17/h3-10H,2H2,1H3,(H2,15,17)/b5-3+,6-4+
InChIKeyPJKFZBDHWZKINI-GGWOSOGESA-N
XLogP1.92
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate (CID 89426354) is ethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate is CCOC(=O)/C=C/C=C/c1ccc(C(N)=O)cc1.
What is the InChIKey of ethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate?
The InChIKey is PJKFZBDHWZKINI-GGWOSOGESA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-18-13(16)6-4-3-5-11-7-9-12(10-8-11)14(15)17/h3-10H,2H2,1H3,(H2,15,17)/b5-3+,6-4+.
What are the key properties of ethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate?
ethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate has a molecular weight of 245.28 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-(4-carbamoylphenyl)penta-2,4-dienoate is sourced from PubChem (CID 89426354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).