(2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one

C17H21NO3 — CID 131752909

IUPAC(2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SMILESCOc1cc(/C=C\C=C\C(=O)N2CCCCC2)ccc1O
InChIInChI=1S/C17H21NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h3-4,7-10,13,19H,2,5-6,11-12H2,1H3/b7-3-,8-4+
InChIKeyIUGIGWWOEYFTDM-KYPMKJFLSA-N
MW287.36 g/mol
LogP2.98
Rot. Bonds4

About (2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one

(2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one (PubChem CID 131752909) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
PubChem CID131752909
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SMILESCOc1cc(/C=C\C=C\C(=O)N2CCCCC2)ccc1O
InChIInChI=1S/C17H21NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h3-4,7-10,13,19H,2,5-6,11-12H2,1H3/b7-3-,8-4+
InChIKeyIUGIGWWOEYFTDM-KYPMKJFLSA-N
XLogP2.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.98
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 (2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one (CID 131752909) is (2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one is COc1cc(/C=C\C=C\C(=O)N2CCCCC2)ccc1O.
What is the InChIKey of (2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The InChIKey is IUGIGWWOEYFTDM-KYPMKJFLSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h3-4,7-10,13,19H,2,5-6,11-12H2,1H3/b7-3-,8-4+.
What are the key properties of (2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
(2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one has a molecular weight of 287.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 131752909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).