6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid

C23H25NO9 — CID 14355673

IUPAC6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(C(=O)C(=O)c2c(CCN(C)C)cc3c(c2OC)OCO3)c(C(=O)O)c1OC
InChIInChI=1S/C23H25NO9/c1-24(2)9-8-12-10-15-21(33-11-32-15)22(31-5)16(12)19(26)18(25)13-6-7-14(29-3)20(30-4)17(13)23(27)28/h6-7,10H,8-9,11H2,1-5H3,(H,27,28)
InChIKeyHXFMRYFLZVSZMP-UHFFFAOYSA-N
MW459.45 g/mol
LogP2.31
Rot. Bonds10

About 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid

6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid (PubChem CID 14355673) has the molecular formula C23H25NO9 and a molecular weight of 459.45 g/mol. Its IUPAC name is 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid
PubChem CID14355673
Molecular FormulaC23H25NO9
Molecular Weight459.45 g/mol
Exact Mass459.15
IUPAC Name6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(C(=O)C(=O)c2c(CCN(C)C)cc3c(c2OC)OCO3)c(C(=O)O)c1OC
InChIInChI=1S/C23H25NO9/c1-24(2)9-8-12-10-15-21(33-11-32-15)22(31-5)16(12)19(26)18(25)13-6-7-14(29-3)20(30-4)17(13)23(27)28/h6-7,10H,8-9,11H2,1-5H3,(H,27,28)
InChIKeyHXFMRYFLZVSZMP-UHFFFAOYSA-N
XLogP2.31
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid with MolForge

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Related Compounds

Narceine
CID 8564
CID 86308142
CID 86308142
2,3-Dimethoxy-6-(2-(4-methoxy-6-(2-(methylamino)ethyl)-1,3-benzodioxol-5-yl)acetyl)benzoic acid
CID 5320347
Coulteropine
CID 371260
Adlumidiceine
CID 12866383
1-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-4-methyl-5-phenyl-penta-2,4-dien-1-one [M+H]+
CID 5914320
(2E)-1-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 6109780
5-[[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]oxoacetyl]-1,3-benzodioxole-4-carboxylic acid
CID 14191935
3-(benzo[d][1,3]dioxol-5-yl)-8-((dimethylamino)methyl)-6-ethyl-7-hydroxy-4H-chromen-4-one
CID 1181832
Densiflorine
CID 343060
(2E)-3-(2,5-dimethoxyphenyl)-1-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-9-yl)prop-2-en-1-one
CID 5794619
(2E)-3-(2,3-dimethoxyphenyl)-1-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-9-yl)prop-2-en-1-one
CID 5883194

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid (CID 14355673) is 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid is COc1ccc(C(=O)C(=O)c2c(CCN(C)C)cc3c(c2OC)OCO3)c(C(=O)O)c1OC.
What is the InChIKey of 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid?
The InChIKey is HXFMRYFLZVSZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO9/c1-24(2)9-8-12-10-15-21(33-11-32-15)22(31-5)16(12)19(26)18(25)13-6-7-14(29-3)20(30-4)17(13)23(27)28/h6-7,10H,8-9,11H2,1-5H3,(H,27,28).
What are the key properties of 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid?
6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid has a molecular weight of 459.45 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 14355673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).