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

C20H22NO4+ — CID 9256508

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium
SMILESCCc1cc2c(C[NH2+]Cc3ccccc3OC)cc(=O)oc2cc1O
InChIInChI=1S/C20H21NO4/c1-3-13-8-16-15(9-20(23)25-19(16)10-17(13)22)12-21-11-14-6-4-5-7-18(14)24-2/h4-10,21-22H,3,11-12H2,1-2H3/p+1
InChIKeyUFMKWQHAAOIPQO-UHFFFAOYSA-O
MW340.40 g/mol
LogP2.33
Rot. Bonds6

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium (PubChem CID 9256508) has the molecular formula C20H22NO4+ and a molecular weight of 340.40 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium
PubChem CID9256508
Molecular FormulaC20H22NO4+
Molecular Weight340.40 g/mol
Exact Mass340.15
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium
SMILESCCc1cc2c(C[NH2+]Cc3ccccc3OC)cc(=O)oc2cc1O
InChIInChI=1S/C20H21NO4/c1-3-13-8-16-15(9-20(23)25-19(16)10-17(13)22)12-21-11-14-6-4-5-7-18(14)24-2/h4-10,21-22H,3,11-12H2,1-2H3/p+1
InChIKeyUFMKWQHAAOIPQO-UHFFFAOYSA-O
XLogP2.33
TPSA76.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262944
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
CID 8516750
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium
CID 9264316
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8551911
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium
CID 7590165
7-hydroxy-6-methoxy-4-propylchromen-2-one
CID 125486697
ethyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 9349393
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium
CID 9265667
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681334
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
CID 8528731

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium (CID 9256508) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium is CCc1cc2c(C[NH2+]Cc3ccccc3OC)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium?
The InChIKey is UFMKWQHAAOIPQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21NO4/c1-3-13-8-16-15(9-20(23)25-19(16)10-17(13)22)12-21-11-14-6-4-5-7-18(14)24-2/h4-10,21-22H,3,11-12H2,1-2H3/p+1.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium has a molecular weight of 340.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 9256508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).