5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one

C20H19NO7 — CID 71450402

IUPAC5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2c(CN3CCOCC3)c(O)c(O)c(O)c12
InChIInChI=1S/C20H19NO7/c22-12-3-1-11(2-4-12)15-9-14(23)16-18(25)19(26)17(24)13(20(16)28-15)10-21-5-7-27-8-6-21/h1-4,9,22,24-26H,5-8,10H2
InChIKeyTUVJEEHEJSLCQE-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.11
Rot. Bonds3

About 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one

5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one (PubChem CID 71450402) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one
PubChem CID71450402
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2c(CN3CCOCC3)c(O)c(O)c(O)c12
InChIInChI=1S/C20H19NO7/c22-12-3-1-11(2-4-12)15-9-14(23)16-18(25)19(26)17(24)13(20(16)28-15)10-21-5-7-27-8-6-21/h1-4,9,22,24-26H,5-8,10H2
InChIKeyTUVJEEHEJSLCQE-UHFFFAOYSA-N
XLogP2.11
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one?
The IUPAC name of 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one (CID 71450402) is 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one.
What is the SMILES notation for 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one?
The canonical SMILES for 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one is O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCOCC3)c(O)c(O)c(O)c12.
What is the InChIKey of 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one?
The InChIKey is TUVJEEHEJSLCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7/c22-12-3-1-11(2-4-12)15-9-14(23)16-18(25)19(26)17(24)13(20(16)28-15)10-21-5-7-27-8-6-21/h1-4,9,22,24-26H,5-8,10H2.
What are the key properties of 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one?
5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one has a molecular weight of 385.37 g/mol, XLogP of 2.11, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one is sourced from PubChem (CID 71450402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).