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

C25H28N2O6 — CID 1426460

IUPAC2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
SMILESCCOC(=O)c1oc2c(C[NH+]3CCN(C)CC3)c([O-])ccc2c(=O)c1-c1ccc(OC)cc1
InChIInChI=1S/C25H28N2O6/c1-4-32-25(30)24-21(16-5-7-17(31-3)8-6-16)22(29)18-9-10-20(28)19(23(18)33-24)15-27-13-11-26(2)12-14-27/h5-10,28H,4,11-15H2,1-3H3
InChIKeyUPYYDKCLUGHWGK-UHFFFAOYSA-N
MW452.51 g/mol
LogP1.05
Rot. Bonds6

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

2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate (PubChem CID 1426460) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate.

Molecular Properties

Compound Name2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
PubChem CID1426460
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
SMILESCCOC(=O)c1oc2c(C[NH+]3CCN(C)CC3)c([O-])ccc2c(=O)c1-c1ccc(OC)cc1
InChIInChI=1S/C25H28N2O6/c1-4-32-25(30)24-21(16-5-7-17(31-3)8-6-16)22(29)18-9-10-20(28)19(23(18)33-24)15-27-13-11-26(2)12-14-27/h5-10,28H,4,11-15H2,1-3H3
InChIKeyUPYYDKCLUGHWGK-UHFFFAOYSA-N
XLogP1.05
TPSA96.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate with MolForge

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Related Compounds

3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 44666475
8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
CID 1399766
3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666199
ethyl 7-(furan-2-carbonyloxy)-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 1332878
3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate
CID 44667752
ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 5380187
ethyl 3-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate
CID 8592143
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 7204998
ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15486887
ethyl 2-[3-(4-methoxyphenyl)-2,8-dimethyl-4-oxochromen-7-yl]oxyacetate
CID 1323587
ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate
CID 1305749
ethyl 3-(4-bromophenyl)-7-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate
CID 1305750

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The IUPAC name of 2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate (CID 1426460) is 2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate.
What is the SMILES notation for 2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The canonical SMILES for 2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate is CCOC(=O)c1oc2c(C[NH+]3CCN(C)CC3)c([O-])ccc2c(=O)c1-c1ccc(OC)cc1.
What is the InChIKey of 2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
The InChIKey is UPYYDKCLUGHWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-4-32-25(30)24-21(16-5-7-17(31-3)8-6-16)22(29)18-9-10-20(28)19(23(18)33-24)15-27-13-11-26(2)12-14-27/h5-10,28H,4,11-15H2,1-3H3.
What are the key properties of 2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate?
2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate has a molecular weight of 452.51 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate is sourced from PubChem (CID 1426460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).