3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one

C20H21NO3 — CID 72688449

IUPAC3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(O)c1)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C20H21NO3/c22-18-10-12-21(13-11-18)17-7-5-16(6-8-17)20(24)9-4-15-2-1-3-19(23)14-15/h1-9,14,18,22-23H,10-13H2
InChIKeyJVBJVHNHHPMCOY-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.25
Rot. Bonds4

About 3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one

3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 72688449) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
PubChem CID72688449
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(O)c1)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C20H21NO3/c22-18-10-12-21(13-11-18)17-7-5-16(6-8-17)20(24)9-4-15-2-1-3-19(23)14-15/h1-9,14,18,22-23H,10-13H2
InChIKeyJVBJVHNHHPMCOY-UHFFFAOYSA-N
XLogP3.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 72688372
3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
CID 111337709
(E)-3-(3-hydroxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 9448445
N-hydroxy-3-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74428828
1-(3-hydroxyphenyl)piperidin-4-ol
CID 59526962
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one
CID 72692966
(E)-1-cyclopropyl-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 18329115
3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828159
(E)-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6310320
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
CID 72688424
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 52771916

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one (CID 72688449) is 3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one is O=C(C=Cc1cccc(O)c1)c1ccc(N2CCC(O)CC2)cc1.
What is the InChIKey of 3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is JVBJVHNHHPMCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c22-18-10-12-21(13-11-18)17-7-5-16(6-8-17)20(24)9-4-15-2-1-3-19(23)14-15/h1-9,14,18,22-23H,10-13H2.
What are the key properties of 3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 323.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 72688449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).