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

C21H24NO3+ — CID 9256303

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium
SMILESCCc1ccc2c(C[NH2+]CCc3ccc(OC)cc3)cc(=O)oc2c1
InChIInChI=1S/C21H23NO3/c1-3-15-6-9-19-17(13-21(23)25-20(19)12-15)14-22-11-10-16-4-7-18(24-2)8-5-16/h4-9,12-13,22H,3,10-11,14H2,1-2H3/p+1
InChIKeyBWXKRLILRJATKU-UHFFFAOYSA-O
MW338.43 g/mol
LogP2.67
Rot. Bonds7

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

(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium (PubChem CID 9256303) has the molecular formula C21H24NO3+ and a molecular weight of 338.43 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium
PubChem CID9256303
Molecular FormulaC21H24NO3+
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium
SMILESCCc1ccc2c(C[NH2+]CCc3ccc(OC)cc3)cc(=O)oc2c1
InChIInChI=1S/C21H23NO3/c1-3-15-6-9-19-17(13-21(23)25-20(19)12-15)14-22-11-10-16-4-7-18(24-2)8-5-16/h4-9,12-13,22H,3,10-11,14H2,1-2H3/p+1
InChIKeyBWXKRLILRJATKU-UHFFFAOYSA-O
XLogP2.67
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium
CID 9256874
2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9436663
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262944
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 8992269
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 46789081
(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium
CID 8749929
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 7699613
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 9255953
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium
CID 9256103

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium (CID 9256303) is (7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium is CCc1ccc2c(C[NH2+]CCc3ccc(OC)cc3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium?
The InChIKey is BWXKRLILRJATKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23NO3/c1-3-15-6-9-19-17(13-21(23)25-20(19)12-15)14-22-11-10-16-4-7-18(24-2)8-5-16/h4-9,12-13,22H,3,10-11,14H2,1-2H3/p+1.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium?
(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium has a molecular weight of 338.43 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium is sourced from PubChem (CID 9256303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).