8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

C22H22N2O6 — CID 164624905

IUPAC8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESCC(=O)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIInChI=1S/C22H22N2O6/c1-13(25)24-8-6-23(7-9-24)12-16-17(27)10-18(28)21-19(29)11-20(30-22(16)21)14-2-4-15(26)5-3-14/h2-5,10-11,26-28H,6-9,12H2,1H3
InChIKeySHLSBRPMTUAAJF-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.24
Rot. Bonds3

About 8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 164624905) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID164624905
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESCC(=O)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIInChI=1S/C22H22N2O6/c1-13(25)24-8-6-23(7-9-24)12-16-17(27)10-18(28)21-19(29)11-20(30-22(16)21)14-2-4-15(26)5-3-14/h2-5,10-11,26-28H,6-9,12H2,1H3
InChIKeySHLSBRPMTUAAJF-UHFFFAOYSA-N
XLogP2.24
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 164624905) is 8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is CC(=O)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1.
What is the InChIKey of 8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is SHLSBRPMTUAAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-13(25)24-8-6-23(7-9-24)12-16-17(27)10-18(28)21-19(29)11-20(30-22(16)21)14-2-4-15(26)5-3-14/h2-5,10-11,26-28H,6-9,12H2,1H3.
What are the key properties of 8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 410.43 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-acetylpiperazin-1-yl)methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 164624905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).