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

C23H27NO8 — CID 8564

IUPAC6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(C(=O)Cc2c(CCN(C)C)cc3c(c2OC)OCO3)c(C(=O)O)c1OC
InChIInChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)
InChIKeyDEXMFYZAHXMZNM-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.67
Rot. Bonds10

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

6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid (PubChem CID 8564) has the molecular formula C23H27NO8 and a molecular weight of 445.47 g/mol. Its IUPAC name is 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid
PubChem CID8564
Molecular FormulaC23H27NO8
Molecular Weight445.47 g/mol
Exact Mass445.17
IUPAC Name6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(C(=O)Cc2c(CCN(C)C)cc3c(c2OC)OCO3)c(C(=O)O)c1OC
InChIInChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)
InChIKeyDEXMFYZAHXMZNM-UHFFFAOYSA-N
XLogP2.67
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

Bicyclol
CID 9821754
Narceinone
CID 14355673
CID 86308142
CID 86308142
2',4'-Dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone
CID 14261270
Tephrone
CID 6917586
2,3-Dimethoxy-6-(2-(4-methoxy-6-(2-(methylamino)ethyl)-1,3-benzodioxol-5-yl)acetyl)benzoic acid
CID 5320347
2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dihydroxy-3-methylphenyl)ethanone
CID 7198545
2'-Hydroxy-4',6'-dimethoxy-3,4-methylenedioxy chalcone
CID 6636248
(9R,10R,11R)-11-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-6-carboxylic acid
CID 71726086
Coulteropine
CID 371260
Adlumidiceine
CID 12866383
2-(1,3-Benzodioxol-5-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone
CID 902178

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid (CID 8564) is 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid is COc1ccc(C(=O)Cc2c(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]acetyl]-2,3-dimethoxybenzoic acid?
The InChIKey is DEXMFYZAHXMZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27).
What are the key properties of 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid?
6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid has a molecular weight of 445.47 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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]acetyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 8564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).