2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one

C20H19NO8 — CID 44578210

IUPAC2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CN3CCOCC3)c(O)cc(O)c12
InChIInChI=1S/C20H19NO8/c22-12-2-1-10(7-14(12)24)19-18(27)17(26)16-15(25)8-13(23)11(20(16)29-19)9-21-3-5-28-6-4-21/h1-2,7-8,22-25,27H,3-6,9H2
InChIKeyAXRHXXMWCDPIIB-UHFFFAOYSA-N
MW401.37 g/mol
LogP1.82
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one (PubChem CID 44578210) has the molecular formula C20H19NO8 and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
PubChem CID44578210
Molecular FormulaC20H19NO8
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CN3CCOCC3)c(O)cc(O)c12
InChIInChI=1S/C20H19NO8/c22-12-2-1-10(7-14(12)24)19-18(27)17(26)16-15(25)8-13(23)11(20(16)29-19)9-21-3-5-28-6-4-21/h1-2,7-8,22-25,27H,3-6,9H2
InChIKeyAXRHXXMWCDPIIB-UHFFFAOYSA-N
XLogP1.82
TPSA143.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one (CID 44578210) is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one is O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CN3CCOCC3)c(O)cc(O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
The InChIKey is AXRHXXMWCDPIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO8/c22-12-2-1-10(7-14(12)24)19-18(27)17(26)16-15(25)8-13(23)11(20(16)29-19)9-21-3-5-28-6-4-21/h1-2,7-8,22-25,27H,3-6,9H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one?
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one has a molecular weight of 401.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one is sourced from PubChem (CID 44578210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).