2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium

C21H24NO5+ — CID 9436663

IUPAC2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
SMILESCCOc1ccc(OCC[NH2+]Cc2cc(=O)oc3cc(OC)ccc23)cc1
InChIInChI=1S/C21H23NO5/c1-3-25-16-4-6-17(7-5-16)26-11-10-22-14-15-12-21(23)27-20-13-18(24-2)8-9-19(15)20/h4-9,12-13,22H,3,10-11,14H2,1-2H3/p+1
InChIKeyDETJQEPEPOZRBI-UHFFFAOYSA-O
MW370.43 g/mol
LogP2.34
Rot. Bonds9

About 2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium

2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium (PubChem CID 9436663) has the molecular formula C21H24NO5+ and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
PubChem CID9436663
Molecular FormulaC21H24NO5+
Molecular Weight370.43 g/mol
Exact Mass370.16
IUPAC Name2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
SMILESCCOc1ccc(OCC[NH2+]Cc2cc(=O)oc3cc(OC)ccc23)cc1
InChIInChI=1S/C21H23NO5/c1-3-25-16-4-6-17(7-5-16)26-11-10-22-14-15-12-21(23)27-20-13-18(24-2)8-9-19(15)20/h4-9,12-13,22H,3,10-11,14H2,1-2H3/p+1
InChIKeyDETJQEPEPOZRBI-UHFFFAOYSA-O
XLogP2.34
TPSA74.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium
CID 9436669
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium
CID 8749929
(4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8024114
(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium
CID 9256303
4-(chloromethyl)-7-ethoxychromen-2-one
CID 71339287
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium
CID 9256141
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912
4-ethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 112788238
[(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9306235

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
The IUPAC name of 2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium (CID 9436663) is 2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium.
What is the SMILES notation for 2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
The canonical SMILES for 2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium is CCOc1ccc(OCC[NH2+]Cc2cc(=O)oc3cc(OC)ccc23)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
The InChIKey is DETJQEPEPOZRBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23NO5/c1-3-25-16-4-6-17(7-5-16)26-11-10-22-14-15-12-21(23)27-20-13-18(24-2)8-9-19(15)20/h4-9,12-13,22H,3,10-11,14H2,1-2H3/p+1.
What are the key properties of 2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium?
2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium has a molecular weight of 370.43 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium is sourced from PubChem (CID 9436663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).