8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate

C22H21NO7 — CID 135638511

IUPAC8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate
SMILESCOC(=O)Cc1c(C)c2ccc([O-])c(C[NH2+]Cc3ccc4c(c3)OCO4)c2oc1=O
InChIInChI=1S/C22H21NO7/c1-12-14-4-5-17(24)16(21(14)30-22(26)15(12)8-20(25)27-2)10-23-9-13-3-6-18-19(7-13)29-11-28-18/h3-7,23-24H,8-11H2,1-2H3
InChIKeyJZCGNVVMQXTBEE-UHFFFAOYSA-N
MW411.41 g/mol
LogP0.88
Rot. Bonds6

About 8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate

8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate (PubChem CID 135638511) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is 8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate.

Molecular Properties

Compound Name8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate
PubChem CID135638511
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate
SMILESCOC(=O)Cc1c(C)c2ccc([O-])c(C[NH2+]Cc3ccc4c(c3)OCO4)c2oc1=O
InChIInChI=1S/C22H21NO7/c1-12-14-4-5-17(24)16(21(14)30-22(26)15(12)8-20(25)27-2)10-23-9-13-3-6-18-19(7-13)29-11-28-18/h3-7,23-24H,8-11H2,1-2H3
InChIKeyJZCGNVVMQXTBEE-UHFFFAOYSA-N
XLogP0.88
TPSA114.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[(2,3-dihydro-1,4-benzodioxin-6-ylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate
CID 135638513
N-(1,3-benzodioxol-5-yl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4897686
methyl 2-[4-methyl-9-[(4-methylphenyl)methyl]-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
CID 4913762
methyl 2-[9-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]acetate
CID 4913775
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
methyl 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetate
CID 135762473
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6229328
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865
methyl 2-[4,8-dimethyl-7-[2-(N-methylanilino)-2-oxoethoxy]-2-oxochromen-3-yl]acetate
CID 1289911
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 24939135

Frequently Asked Questions

What is the IUPAC name of 8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate?
The IUPAC name of 8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate (CID 135638511) is 8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate.
What is the SMILES notation for 8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate?
The canonical SMILES for 8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate is COC(=O)Cc1c(C)c2ccc([O-])c(C[NH2+]Cc3ccc4c(c3)OCO4)c2oc1=O.
What is the InChIKey of 8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate?
The InChIKey is JZCGNVVMQXTBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-12-14-4-5-17(24)16(21(14)30-22(26)15(12)8-20(25)27-2)10-23-9-13-3-6-18-19(7-13)29-11-28-18/h3-7,23-24H,8-11H2,1-2H3.
What are the key properties of 8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate?
8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate has a molecular weight of 411.41 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1,3-benzodioxol-5-ylmethylazaniumyl)methyl]-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-olate is sourced from PubChem (CID 135638511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).