(2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one

C16H19NO3 — CID 11983343

IUPAC(2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccc(O)c(O)c1)N1CCCCC1
InChIInChI=1S/C16H19NO3/c18-14-9-8-13(12-15(14)19)6-2-3-7-16(20)17-10-4-1-5-11-17/h2-3,6-9,12,18-19H,1,4-5,10-11H2/b6-2+,7-3+
InChIKeyZSGNXVFMAMFAQY-YPCIICBESA-N
MW273.33 g/mol
LogP2.68
Rot. Bonds3

About (2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one

(2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one (PubChem CID 11983343) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
PubChem CID11983343
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccc(O)c(O)c1)N1CCCCC1
InChIInChI=1S/C16H19NO3/c18-14-9-8-13(12-15(14)19)6-2-3-7-16(20)17-10-4-1-5-11-17/h2-3,6-9,12,18-19H,1,4-5,10-11H2/b6-2+,7-3+
InChIKeyZSGNXVFMAMFAQY-YPCIICBESA-N
XLogP2.68
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 (2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one (CID 11983343) is (2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccc(O)c(O)c1)N1CCCCC1.
What is the InChIKey of (2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The InChIKey is ZSGNXVFMAMFAQY-YPCIICBESA-N. The full InChI is InChI=1S/C16H19NO3/c18-14-9-8-13(12-15(14)19)6-2-3-7-16(20)17-10-4-1-5-11-17/h2-3,6-9,12,18-19H,1,4-5,10-11H2/b6-2+,7-3+.
What are the key properties of (2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
(2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one has a molecular weight of 273.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(3,4-dihydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 11983343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).