(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one

C21H23NO4 — CID 46227283

IUPAC(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/N2CCC(c3ccc(O)cc3)CC2)c(O)c1
InChIInChI=1S/C21H23NO4/c1-26-18-6-7-19(21(25)14-18)20(24)10-13-22-11-8-16(9-12-22)15-2-4-17(23)5-3-15/h2-7,10,13-14,16,23,25H,8-9,11-12H2,1H3/b13-10+
InChIKeyGLQUMGPPRFXYKE-JLHYYAGUSA-N
MW353.42 g/mol
LogP3.68
Rot. Bonds5

About (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one

(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 46227283) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID46227283
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/N2CCC(c3ccc(O)cc3)CC2)c(O)c1
InChIInChI=1S/C21H23NO4/c1-26-18-6-7-19(21(25)14-18)20(24)10-13-22-11-8-16(9-12-22)15-2-4-17(23)5-3-15/h2-7,10,13-14,16,23,25H,8-9,11-12H2,1H3/b13-10+
InChIKeyGLQUMGPPRFXYKE-JLHYYAGUSA-N
XLogP3.68
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2-hydroxy-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 12741452
N-(4-hydroxyphenyl)-4-(4-methoxyphenyl)piperidine-1-carboxamide
CID 71166547
2-(2,4-dimethoxyphenyl)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]ethanone
CID 47018500
3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 74327076
[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 51327321
(E)-1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 10614151
1-(2-hydroxy-4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 10802003
2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82133438
(E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one
CID 10955405
3-[4-hydroxy-4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 69416898
(2-hydroxy-4-methoxyphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103711808
1-(2,4-dihydroxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 53405565

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one (CID 46227283) is (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/N2CCC(c3ccc(O)cc3)CC2)c(O)c1.
What is the InChIKey of (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is GLQUMGPPRFXYKE-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H23NO4/c1-26-18-6-7-19(21(25)14-18)20(24)10-13-22-11-8-16(9-12-22)15-2-4-17(23)5-3-15/h2-7,10,13-14,16,23,25H,8-9,11-12H2,1H3/b13-10+.
What are the key properties of (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one?
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 353.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-(4-hydroxyphenyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46227283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).