2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium

C22H24NO4+ — CID 9337714

IUPAC2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCCc1ccc2c(C[NH+](C)Cc3ccc4c(c3)OCCO4)cc(=O)oc2c1
InChIInChI=1S/C22H23NO4/c1-3-15-4-6-18-17(12-22(24)27-20(18)10-15)14-23(2)13-16-5-7-19-21(11-16)26-9-8-25-19/h4-7,10-12H,3,8-9,13-14H2,1-2H3/p+1
InChIKeyFZGVDUVVOLLVOX-UHFFFAOYSA-O
MW366.44 g/mol
LogP2.34
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium

2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium (PubChem CID 9337714) has the molecular formula C22H24NO4+ and a molecular weight of 366.44 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
PubChem CID9337714
Molecular FormulaC22H24NO4+
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
SMILESCCc1ccc2c(C[NH+](C)Cc3ccc4c(c3)OCCO4)cc(=O)oc2c1
InChIInChI=1S/C22H23NO4/c1-3-15-4-6-18-17(12-22(24)27-20(18)10-15)14-23(2)13-16-5-7-19-21(11-16)26-9-8-25-19/h4-7,10-12H,3,8-9,13-14H2,1-2H3/p+1
InChIKeyFZGVDUVVOLLVOX-UHFFFAOYSA-O
XLogP2.34
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9337737
(5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9298834
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8024114
7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one
CID 139022161
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-ethylchromen-2-one
CID 2101655
7-ethyl-4-methylchromen-2-one
CID 5160585
N,N-diethyl-4-[(7-ethyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
CID 42102557
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one
CID 2606718
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9048075
(6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198869

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium (CID 9337714) is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium is CCc1ccc2c(C[NH+](C)Cc3ccc4c(c3)OCCO4)cc(=O)oc2c1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium?
The InChIKey is FZGVDUVVOLLVOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23NO4/c1-3-15-4-6-18-17(12-22(24)27-20(18)10-15)14-23(2)13-16-5-7-19-21(11-16)26-9-8-25-19/h4-7,10-12H,3,8-9,13-14H2,1-2H3/p+1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium?
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium has a molecular weight of 366.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium is sourced from PubChem (CID 9337714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).