1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

C12H13NO3 — CID 76982559

IUPAC1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)cc1)N1CC(O)C1
InChIInChI=1S/C12H13NO3/c14-10-4-1-9(2-5-10)3-6-12(16)13-7-11(15)8-13/h1-6,11,14-15H,7-8H2
InChIKeyNNDCKOUKRCEYIK-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.61
Rot. Bonds2

About 1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 76982559) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID76982559
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)cc1)N1CC(O)C1
InChIInChI=1S/C12H13NO3/c14-10-4-1-9(2-5-10)3-6-12(16)13-7-11(15)8-13/h1-6,11,14-15H,7-8H2
InChIKeyNNDCKOUKRCEYIK-UHFFFAOYSA-N
XLogP0.61
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 107217578
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 77108853
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 106671500
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
(E)-3-(4-hydroxyphenyl)-1-(2-sulfanylmorpholin-4-yl)prop-2-en-1-one
CID 142549307
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 113290831
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694
3-[4-(dimethylamino)phenyl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028578
(E)-1-(3-hydroxyazetidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 55178588
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 76982559) is 1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one is O=C(C=Cc1ccc(O)cc1)N1CC(O)C1.
What is the InChIKey of 1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is NNDCKOUKRCEYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-10-4-1-9(2-5-10)3-6-12(16)13-7-11(15)8-13/h1-6,11,14-15H,7-8H2.
What are the key properties of 1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 219.24 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 76982559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).