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

C28H26N2O7 — CID 164611296

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]chromen-4-one
SMILESCOc1ccc(C(=O)N2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)cc1
InChIInChI=1S/C28H26N2O7/c1-36-20-8-4-18(5-9-20)28(35)30-12-10-29(11-13-30)16-21-22(32)14-23(33)26-24(34)15-25(37-27(21)26)17-2-6-19(31)7-3-17/h2-9,14-15,31-33H,10-13,16H2,1H3
InChIKeyKMTSQCZHPPZSTL-UHFFFAOYSA-N
MW502.52 g/mol
LogP3.54
Rot. Bonds5

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

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]chromen-4-one (PubChem CID 164611296) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]chromen-4-one
PubChem CID164611296
Molecular FormulaC28H26N2O7
Molecular Weight502.52 g/mol
Exact Mass502.17
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]chromen-4-one
SMILESCOc1ccc(C(=O)N2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)cc1
InChIInChI=1S/C28H26N2O7/c1-36-20-8-4-18(5-9-20)28(35)30-12-10-29(11-13-30)16-21-22(32)14-23(33)26-24(34)15-25(37-27(21)26)17-2-6-19(31)7-3-17/h2-9,14-15,31-33H,10-13,16H2,1H3
InChIKeyKMTSQCZHPPZSTL-UHFFFAOYSA-N
XLogP3.54
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]chromen-4-one (CID 164611296) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]chromen-4-one is COc1ccc(C(=O)N2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)cc1.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]chromen-4-one?
The InChIKey is KMTSQCZHPPZSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-36-20-8-4-18(5-9-20)28(35)30-12-10-29(11-13-30)16-21-22(32)14-23(33)26-24(34)15-25(37-27(21)26)17-2-6-19(31)7-3-17/h2-9,14-15,31-33H,10-13,16H2,1H3.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]chromen-4-one?
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]chromen-4-one has a molecular weight of 502.52 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 164611296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).