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

C27H26N2O5 — CID 164609306

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one
SMILESCc1ccc(N2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)cc1
InChIInChI=1S/C27H26N2O5/c1-17-2-6-19(7-3-17)29-12-10-28(11-13-29)16-21-22(31)14-23(32)26-24(33)15-25(34-27(21)26)18-4-8-20(30)9-5-18/h2-9,14-15,30-32H,10-13,16H2,1H3
InChIKeyOFQVUHPQGWFFND-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.21
Rot. Bonds4

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

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one (PubChem CID 164609306) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one
PubChem CID164609306
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one
SMILESCc1ccc(N2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)cc1
InChIInChI=1S/C27H26N2O5/c1-17-2-6-19(7-3-17)29-12-10-28(11-13-29)16-21-22(31)14-23(32)26-24(33)15-25(34-27(21)26)18-4-8-20(30)9-5-18/h2-9,14-15,30-32H,10-13,16H2,1H3
InChIKeyOFQVUHPQGWFFND-UHFFFAOYSA-N
XLogP4.21
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one (CID 164609306) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one is Cc1ccc(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-methylphenyl)piperazin-1-yl]methyl]chromen-4-one?
The InChIKey is OFQVUHPQGWFFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-17-2-6-19(7-3-17)29-12-10-28(11-13-29)16-21-22(31)14-23(32)26-24(33)15-25(34-27(21)26)18-4-8-20(30)9-5-18/h2-9,14-15,30-32H,10-13,16H2,1H3.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one?
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one has a molecular weight of 458.51 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 164609306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).