(E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one

C28H35NO2 — CID 5468965

IUPAC(E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one
SMILESCCc1ccc(/C=C/C(=O)C2CN(CC)CCC2(O)/C=C/c2ccc(CC)cc2)cc1
InChIInChI=1S/C28H35NO2/c1-4-22-7-11-24(12-8-22)15-16-27(30)26-21-29(6-3)20-19-28(26,31)18-17-25-13-9-23(5-2)10-14-25/h7-18,26,31H,4-6,19-21H2,1-3H3/b16-15+,18-17+
InChIKeyANTRIORPDGPDGN-GKIXDJALSA-N
MW417.59 g/mol
LogP5.18
Rot. Bonds8

About (E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one

(E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one (PubChem CID 5468965) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is (E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one
PubChem CID5468965
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name(E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one
SMILESCCc1ccc(/C=C/C(=O)C2CN(CC)CCC2(O)/C=C/c2ccc(CC)cc2)cc1
InChIInChI=1S/C28H35NO2/c1-4-22-7-11-24(12-8-22)15-16-27(30)26-21-29(6-3)20-19-28(26,31)18-17-25-13-9-23(5-2)10-14-25/h7-18,26,31H,4-6,19-21H2,1-3H3/b16-15+,18-17+
InChIKeyANTRIORPDGPDGN-GKIXDJALSA-N
XLogP5.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one (CID 5468965) is (E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one is CCc1ccc(/C=C/C(=O)C2CN(CC)CCC2(O)/C=C/c2ccc(CC)cc2)cc1.
What is the InChIKey of (E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one?
The InChIKey is ANTRIORPDGPDGN-GKIXDJALSA-N. The full InChI is InChI=1S/C28H35NO2/c1-4-22-7-11-24(12-8-22)15-16-27(30)26-21-29(6-3)20-19-28(26,31)18-17-25-13-9-23(5-2)10-14-25/h7-18,26,31H,4-6,19-21H2,1-3H3/b16-15+,18-17+.
What are the key properties of (E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one?
(E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one has a molecular weight of 417.59 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-ethyl-4-[(E)-2-(4-ethylphenyl)ethenyl]-4-hydroxypiperidin-3-yl]-3-(4-ethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 5468965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).