[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate

C21H13NO8 — CID 5464503

IUPAC[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate
SMILESO=C(Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)c1cccnc1
InChIInChI=1S/C21H13NO8/c23-12-7-15(26)17-16(8-12)29-19(10-3-4-13(24)14(25)6-10)20(18(17)27)30-21(28)11-2-1-5-22-9-11/h1-9,23-26H
InChIKeyBZIXWQIWHDSDHR-UHFFFAOYSA-N
MW407.33 g/mol
LogP2.90
Rot. Bonds3

About [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate

[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate (PubChem CID 5464503) has the molecular formula C21H13NO8 and a molecular weight of 407.33 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate
PubChem CID5464503
Molecular FormulaC21H13NO8
Molecular Weight407.33 g/mol
Exact Mass407.06
IUPAC Name[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate
SMILESO=C(Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)c1cccnc1
InChIInChI=1S/C21H13NO8/c23-12-7-15(26)17-16(8-12)29-19(10-3-4-13(24)14(25)6-10)20(18(17)27)30-21(28)11-2-1-5-22-9-11/h1-9,23-26H
InChIKeyBZIXWQIWHDSDHR-UHFFFAOYSA-N
XLogP2.90
TPSA150.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 2-methylpropanoate
CID 5482939
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
CID 5482938
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
CID 44592336
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
CID 91669171
3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 118711941
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
(4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid
CID 142727079
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
[4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 20522563
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate (CID 5464503) is [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate is O=C(Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)c1cccnc1.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate?
The InChIKey is BZIXWQIWHDSDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO8/c23-12-7-15(26)17-16(8-12)29-19(10-3-4-13(24)14(25)6-10)20(18(17)27)30-21(28)11-2-1-5-22-9-11/h1-9,23-26H.
What are the key properties of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate?
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate has a molecular weight of 407.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 5464503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).