5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one

C21H22N2O5 — CID 155301373

IUPAC5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
SMILESCOc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12
InChIInChI=1S/C21H22N2O5/c1-22-7-9-23(10-8-22)14-5-3-13(4-6-14)18-12-16(25)19-15(24)11-17(26)20(27-2)21(19)28-18/h3-6,11-12,24,26H,7-10H2,1-2H3
InChIKeyCXBVJVBBNQUPFG-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.63
Rot. Bonds3

About 5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one

5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one (PubChem CID 155301373) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
PubChem CID155301373
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
SMILESCOc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12
InChIInChI=1S/C21H22N2O5/c1-22-7-9-23(10-8-22)14-5-3-13(4-6-14)18-12-16(25)19-15(24)11-17(26)20(27-2)21(19)28-18/h3-6,11-12,24,26H,7-10H2,1-2H3
InChIKeyCXBVJVBBNQUPFG-UHFFFAOYSA-N
XLogP2.63
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one (CID 155301373) is 5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one is COc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc12.
What is the InChIKey of 5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one?
The InChIKey is CXBVJVBBNQUPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-22-7-9-23(10-8-22)14-5-3-13(4-6-14)18-12-16(25)19-15(24)11-17(26)20(27-2)21(19)28-18/h3-6,11-12,24,26H,7-10H2,1-2H3.
What are the key properties of 5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one?
5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one has a molecular weight of 382.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one is sourced from PubChem (CID 155301373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).