2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one

C19H17NO6 — CID 90643989

IUPAC2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one
SMILESO=c1cc(-c2ccc(O)c(O)c2)oc2cc(N3CCOCC3)cc(O)c12
InChIInChI=1S/C19H17NO6/c21-13-2-1-11(7-14(13)22)17-10-16(24)19-15(23)8-12(9-18(19)26-17)20-3-5-25-6-4-20/h1-2,7-10,21-23H,3-6H2
InChIKeyJXEJTHPNNOJYJU-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.41
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one (PubChem CID 90643989) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one
PubChem CID90643989
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one
SMILESO=c1cc(-c2ccc(O)c(O)c2)oc2cc(N3CCOCC3)cc(O)c12
InChIInChI=1S/C19H17NO6/c21-13-2-1-11(7-14(13)22)17-10-16(24)19-15(23)8-12(9-18(19)26-17)20-3-5-25-6-4-20/h1-2,7-10,21-23H,3-6H2
InChIKeyJXEJTHPNNOJYJU-UHFFFAOYSA-N
XLogP2.41
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one (CID 90643989) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one is O=c1cc(-c2ccc(O)c(O)c2)oc2cc(N3CCOCC3)cc(O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one?
The InChIKey is JXEJTHPNNOJYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c21-13-2-1-11(7-14(13)22)17-10-16(24)19-15(23)8-12(9-18(19)26-17)20-3-5-25-6-4-20/h1-2,7-10,21-23H,3-6H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one?
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one has a molecular weight of 355.35 g/mol, XLogP of 2.41, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-morpholin-4-ylchromen-4-one is sourced from PubChem (CID 90643989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).