3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate

C23H26N2O5 — CID 44666475

IUPAC3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
SMILESCOc1cccc(Oc2c(C)oc3c(C[NH+]4CCN(C)CC4)c([O-])ccc3c2=O)c1
InChIInChI=1S/C23H26N2O5/c1-15-22(30-17-6-4-5-16(13-17)28-3)21(27)18-7-8-20(26)19(23(18)29-15)14-25-11-9-24(2)10-12-25/h4-8,13,26H,9-12,14H2,1-3H3
InChIKeyYTUAMGOFABOYMX-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.31
Rot. Bonds5

About 3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate

3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate (PubChem CID 44666475) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate.

Molecular Properties

Compound Name3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
PubChem CID44666475
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
SMILESCOc1cccc(Oc2c(C)oc3c(C[NH+]4CCN(C)CC4)c([O-])ccc3c2=O)c1
InChIInChI=1S/C23H26N2O5/c1-15-22(30-17-6-4-5-16(13-17)28-3)21(27)18-7-8-20(26)19(23(18)29-15)14-25-11-9-24(2)10-12-25/h4-8,13,26H,9-12,14H2,1-3H3
InChIKeyYTUAMGOFABOYMX-UHFFFAOYSA-N
XLogP1.31
TPSA79.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate 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 3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The IUPAC name of 3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate (CID 44666475) is 3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate.
What is the SMILES notation for 3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The canonical SMILES for 3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate is COc1cccc(Oc2c(C)oc3c(C[NH+]4CCN(C)CC4)c([O-])ccc3c2=O)c1.
What is the InChIKey of 3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The InChIKey is YTUAMGOFABOYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-15-22(30-17-6-4-5-16(13-17)28-3)21(27)18-7-8-20(26)19(23(18)29-15)14-25-11-9-24(2)10-12-25/h4-8,13,26H,9-12,14H2,1-3H3.
What are the key properties of 3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate has a molecular weight of 410.47 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate is sourced from PubChem (CID 44666475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).