3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate

C21H21NO4 — CID 44666199

IUPAC3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate
SMILESCOc1ccc(-c2coc3c(C[NH+]4CCCC4)c([O-])ccc3c2=O)cc1
InChIInChI=1S/C21H21NO4/c1-25-15-6-4-14(5-7-15)18-13-26-21-16(20(18)24)8-9-19(23)17(21)12-22-10-2-3-11-22/h4-9,13,23H,2-3,10-12H2,1H3
InChIKeyUHEGDGAKBITWGO-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.72
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate

3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate (PubChem CID 44666199) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate
PubChem CID44666199
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate
SMILESCOc1ccc(-c2coc3c(C[NH+]4CCCC4)c([O-])ccc3c2=O)cc1
InChIInChI=1S/C21H21NO4/c1-25-15-6-4-14(5-7-15)18-13-26-21-16(20(18)24)8-9-19(23)17(21)12-22-10-2-3-11-22/h4-9,13,23H,2-3,10-12H2,1H3
InChIKeyUHEGDGAKBITWGO-UHFFFAOYSA-N
XLogP1.72
TPSA66.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
CID 1399766
3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate
CID 44665779
8-bromo-7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 14044483
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate
CID 44667752
2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 1426460
7-hydroxy-3-(4-methoxyphenyl)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346016
8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
CID 1383524
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7088422
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 30482350
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate?
The IUPAC name of 3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate (CID 44666199) is 3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate is COc1ccc(-c2coc3c(C[NH+]4CCCC4)c([O-])ccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate?
The InChIKey is UHEGDGAKBITWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-15-6-4-14(5-7-15)18-13-26-21-16(20(18)24)8-9-19(23)17(21)12-22-10-2-3-11-22/h4-9,13,23H,2-3,10-12H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate?
3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate has a molecular weight of 351.40 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate is sourced from PubChem (CID 44666199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).