(E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one

C23H27NO2 — CID 122185107

IUPAC(E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2ccc(CN3CCCCC3)c(O)c2)cc1
InChIInChI=1S/C23H27NO2/c1-2-18-6-10-20(11-7-18)22(25)13-9-19-8-12-21(23(26)16-19)17-24-14-4-3-5-15-24/h6-13,16,26H,2-5,14-15,17H2,1H3/b13-9+
InChIKeyWUWQODSJMQFNNF-UKTHLTGXSA-N
MW349.47 g/mol
LogP4.84
Rot. Bonds6

About (E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one

(E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one (PubChem CID 122185107) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
PubChem CID122185107
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2ccc(CN3CCCCC3)c(O)c2)cc1
InChIInChI=1S/C23H27NO2/c1-2-18-6-10-20(11-7-18)22(25)13-9-19-8-12-21(23(26)16-19)17-24-14-4-3-5-15-24/h6-13,16,26H,2-5,14-15,17H2,1H3/b13-9+
InChIKeyWUWQODSJMQFNNF-UKTHLTGXSA-N
XLogP4.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one (CID 122185107) is (E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one is CCc1ccc(C(=O)/C=C/c2ccc(CN3CCCCC3)c(O)c2)cc1.
What is the InChIKey of (E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is WUWQODSJMQFNNF-UKTHLTGXSA-N. The full InChI is InChI=1S/C23H27NO2/c1-2-18-6-10-20(11-7-18)22(25)13-9-19-8-12-21(23(26)16-19)17-24-14-4-3-5-15-24/h6-13,16,26H,2-5,14-15,17H2,1H3/b13-9+.
What are the key properties of (E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
(E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 349.47 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethylphenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 122185107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).