5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one

C30H32N2O8 — CID 164622111

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one
SMILESCOc1ccc(CN2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)c(OC)c1OC
InChIInChI=1S/C30H32N2O8/c1-37-25-9-6-19(28(38-2)30(25)39-3)16-31-10-12-32(13-11-31)17-21-22(34)14-23(35)27-24(36)15-26(40-29(21)27)18-4-7-20(33)8-5-18/h4-9,14-15,33-35H,10-13,16-17H2,1-3H3
InChIKeyMVYNRPRJQGXLAH-UHFFFAOYSA-N
MW548.59 g/mol
LogP3.92
Rot. Bonds8

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one (PubChem CID 164622111) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one
PubChem CID164622111
Molecular FormulaC30H32N2O8
Molecular Weight548.59 g/mol
Exact Mass548.22
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one
SMILESCOc1ccc(CN2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)c(OC)c1OC
InChIInChI=1S/C30H32N2O8/c1-37-25-9-6-19(28(38-2)30(25)39-3)16-31-10-12-32(13-11-31)17-21-22(34)14-23(35)27-24(36)15-26(40-29(21)27)18-4-7-20(33)8-5-18/h4-9,14-15,33-35H,10-13,16-17H2,1-3H3
InChIKeyMVYNRPRJQGXLAH-UHFFFAOYSA-N
XLogP3.92
TPSA125.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one (CID 164622111) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one is COc1ccc(CN2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)c(OC)c1OC.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one?
The InChIKey is MVYNRPRJQGXLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8/c1-37-25-9-6-19(28(38-2)30(25)39-3)16-31-10-12-32(13-11-31)17-21-22(34)14-23(35)27-24(36)15-26(40-29(21)27)18-4-7-20(33)8-5-18/h4-9,14-15,33-35H,10-13,16-17H2,1-3H3.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one?
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one has a molecular weight of 548.59 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 164622111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).