8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate

C23H27NO5 — CID 1398925

IUPAC8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate
SMILESCCOc1ccccc1Oc1c(C)oc2c(C[NH+](CC)CC)c([O-])ccc2c1=O
InChIInChI=1S/C23H27NO5/c1-5-24(6-2)14-17-18(25)13-12-16-21(26)22(15(4)28-23(16)17)29-20-11-9-8-10-19(20)27-7-3/h8-13,25H,5-7,14H2,1-4H3
InChIKeyHXSWXFPPGLCRAA-UHFFFAOYSA-N
MW397.47 g/mol
LogP2.79
Rot. Bonds8

About 8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate

8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate (PubChem CID 1398925) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate.

Molecular Properties

Compound Name8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate
PubChem CID1398925
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate
SMILESCCOc1ccccc1Oc1c(C)oc2c(C[NH+](CC)CC)c([O-])ccc2c1=O
InChIInChI=1S/C23H27NO5/c1-5-24(6-2)14-17-18(25)13-12-16-21(26)22(15(4)28-23(16)17)29-20-11-9-8-10-19(20)27-7-3/h8-13,25H,5-7,14H2,1-4H3
InChIKeyHXSWXFPPGLCRAA-UHFFFAOYSA-N
XLogP2.79
TPSA76.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
CID 7523606
4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate
CID 3452918
8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
CID 1415029
3-(2-ethoxyphenoxy)-2-methyl-7-[(2-methylphenyl)methoxy]chromen-4-one
CID 2022720
propan-2-yl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 2000802
8-[(dimethylamino)methyl]-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one
CID 5412998
8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
CID 1399766
benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 3530480
[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate
CID 2012779
6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44665979
3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 44666475
3-(2-ethoxyphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449307

Frequently Asked Questions

What is the IUPAC name of 8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate?
The IUPAC name of 8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate (CID 1398925) is 8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate.
What is the SMILES notation for 8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate?
The canonical SMILES for 8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate is CCOc1ccccc1Oc1c(C)oc2c(C[NH+](CC)CC)c([O-])ccc2c1=O.
What is the InChIKey of 8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate?
The InChIKey is HXSWXFPPGLCRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-5-24(6-2)14-17-18(25)13-12-16-21(26)22(15(4)28-23(16)17)29-20-11-9-8-10-19(20)27-7-3/h8-13,25H,5-7,14H2,1-4H3.
What are the key properties of 8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate?
8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate has a molecular weight of 397.47 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate is sourced from PubChem (CID 1398925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).