5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one

C19H17NO4 — CID 171358147

IUPAC5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one
SMILESO=c1cc(-c2ccccc2O)oc2ccc(O)c(CN3CCC3)c12
InChIInChI=1S/C19H17NO4/c21-14-5-2-1-4-12(14)18-10-16(23)19-13(11-20-8-3-9-20)15(22)6-7-17(19)24-18/h1-2,4-7,10,21-22H,3,8-9,11H2
InChIKeyGEZMYIXHWDULRF-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.08
Rot. Bonds3

About 5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one

5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one (PubChem CID 171358147) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one
PubChem CID171358147
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one
SMILESO=c1cc(-c2ccccc2O)oc2ccc(O)c(CN3CCC3)c12
InChIInChI=1S/C19H17NO4/c21-14-5-2-1-4-12(14)18-10-16(23)19-13(11-20-8-3-9-20)15(22)6-7-17(19)24-18/h1-2,4-7,10,21-22H,3,8-9,11H2
InChIKeyGEZMYIXHWDULRF-UHFFFAOYSA-N
XLogP3.08
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one?
The IUPAC name of 5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one (CID 171358147) is 5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one is O=c1cc(-c2ccccc2O)oc2ccc(O)c(CN3CCC3)c12.
What is the InChIKey of 5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one?
The InChIKey is GEZMYIXHWDULRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c21-14-5-2-1-4-12(14)18-10-16(23)19-13(11-20-8-3-9-20)15(22)6-7-17(19)24-18/h1-2,4-7,10,21-22H,3,8-9,11H2.
What are the key properties of 5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one?
5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one has a molecular weight of 323.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 171358147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).