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

C19H17NO7 — CID 90643992

IUPAC2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-morpholin-4-ylchromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(N3CCOCC3)cc(O)c12
InChIInChI=1S/C19H17NO7/c21-12-2-1-10(7-13(12)22)19-18(25)17(24)16-14(23)8-11(9-15(16)27-19)20-3-5-26-6-4-20/h1-2,7-9,21-23,25H,3-6H2
InChIKeyQRVYTBLYTRAQEA-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.12
Rot. Bonds2

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

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-morpholin-4-ylchromen-4-one (PubChem CID 90643992) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-morpholin-4-ylchromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-morpholin-4-ylchromen-4-one
PubChem CID90643992
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-morpholin-4-ylchromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(N3CCOCC3)cc(O)c12
InChIInChI=1S/C19H17NO7/c21-12-2-1-10(7-13(12)22)19-18(25)17(24)16-14(23)8-11(9-15(16)27-19)20-3-5-26-6-4-20/h1-2,7-9,21-23,25H,3-6H2
InChIKeyQRVYTBLYTRAQEA-UHFFFAOYSA-N
XLogP2.12
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-3,5-dihydroxy-7-morpholin-4-ylchromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-morpholin-4-ylchromen-4-one (CID 90643992) is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-morpholin-4-ylchromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-morpholin-4-ylchromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-morpholin-4-ylchromen-4-one is O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(N3CCOCC3)cc(O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-morpholin-4-ylchromen-4-one?
The InChIKey is QRVYTBLYTRAQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7/c21-12-2-1-10(7-13(12)22)19-18(25)17(24)16-14(23)8-11(9-15(16)27-19)20-3-5-26-6-4-20/h1-2,7-9,21-23,25H,3-6H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-morpholin-4-ylchromen-4-one?
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-morpholin-4-ylchromen-4-one has a molecular weight of 371.35 g/mol, XLogP of 2.12, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-morpholin-4-ylchromen-4-one is sourced from PubChem (CID 90643992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).