2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride

C22H24ClNO6 — CID 142688405

IUPAC2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OCCN3CCCCC3)cc(O)c12
InChIInChI=1S/C22H23NO6.ClH/c24-16-5-4-14(10-17(16)25)20-13-19(27)22-18(26)11-15(12-21(22)29-20)28-9-8-23-6-2-1-3-7-23;/h4-5,10-13,24-26H,1-3,6-9H2;1H
InChIKeyVTURLNUDNWUEST-UHFFFAOYSA-N
MW433.89 g/mol
LogP3.86
Rot. Bonds5

About 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride (PubChem CID 142688405) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride
PubChem CID142688405
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OCCN3CCCCC3)cc(O)c12
InChIInChI=1S/C22H23NO6.ClH/c24-16-5-4-14(10-17(16)25)20-13-19(27)22-18(26)11-15(12-21(22)29-20)28-9-8-23-6-2-1-3-7-23;/h4-5,10-13,24-26H,1-3,6-9H2;1H
InChIKeyVTURLNUDNWUEST-UHFFFAOYSA-N
XLogP3.86
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.86
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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Related Compounds

5-hydroxy-7-(2-morpholin-4-ylethoxy)-2-(3,4,5-trihydroxyphenyl)chromen-4-one;hydrochloride
CID 142688406
N-hydroxy-6-[5-hydroxy-4-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-7-yl]oxyhexanamide;hydrochloride
CID 162676106
N-hydroxy-6-[5-hydroxy-4-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-7-yl]oxyhexanamide
CID 162676107
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;methoxymethane
CID 67363741
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
5-hydroxy-7-[2-(2-morpholin-4-ylethylamino)ethoxy]-2-phenylchromen-4-one
CID 134122328
7-hexoxy-2-(4-hexoxyphenyl)-5-hydroxychromen-4-one
CID 132568297
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxychromen-4-one
CID 162820703
2-(3,4-dihydroxyphenyl)-5-ethoxy-7-hydroxychromen-4-one
CID 44610309
2-[4-[7-(cyanomethoxy)-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]acetonitrile
CID 175017796
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13093776
5-hydroxy-2-[3-hydroxy-4-(1-methoxypropan-2-yl)phenyl]-7-propoxychromen-4-one
CID 22376440

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride (CID 142688405) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride is Cl.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OCCN3CCCCC3)cc(O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride?
The InChIKey is VTURLNUDNWUEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6.ClH/c24-16-5-4-14(10-17(16)25)20-13-19(27)22-18(26)11-15(12-21(22)29-20)28-9-8-23-6-2-1-3-7-23;/h4-5,10-13,24-26H,1-3,6-9H2;1H.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride?
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride has a molecular weight of 433.89 g/mol, XLogP of 3.86, 5 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-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride is sourced from PubChem (CID 142688405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).