2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid

C22H25NO8 — CID 5320347

IUPAC2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid
SMILESCNCCc1cc2c(c(OC)c1CC(=O)c1ccc(OC)c(OC)c1C(=O)O)OCO2
InChIInChI=1S/C22H25NO8/c1-23-8-7-12-9-17-21(31-11-30-17)19(28-3)14(12)10-15(24)13-5-6-16(27-2)20(29-4)18(13)22(25)26/h5-6,9,23H,7-8,10-11H2,1-4H3,(H,25,26)
InChIKeyGLKPKUBRBLNOSC-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.33
Rot. Bonds10

About 2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid

2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid (PubChem CID 5320347) has the molecular formula C22H25NO8 and a molecular weight of 431.44 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid.

Molecular Properties

Compound Name2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid
PubChem CID5320347
Molecular FormulaC22H25NO8
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Name2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid
SMILESCNCCc1cc2c(c(OC)c1CC(=O)c1ccc(OC)c(OC)c1C(=O)O)OCO2
InChIInChI=1S/C22H25NO8/c1-23-8-7-12-9-17-21(31-11-30-17)19(28-3)14(12)10-15(24)13-5-6-16(27-2)20(29-4)18(13)22(25)26/h5-6,9,23H,7-8,10-11H2,1-4H3,(H,25,26)
InChIKeyGLKPKUBRBLNOSC-UHFFFAOYSA-N
XLogP2.33
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid?
The IUPAC name of 2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid (CID 5320347) is 2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid.
What is the SMILES notation for 2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid?
The canonical SMILES for 2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid is CNCCc1cc2c(c(OC)c1CC(=O)c1ccc(OC)c(OC)c1C(=O)O)OCO2.
What is the InChIKey of 2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid?
The InChIKey is GLKPKUBRBLNOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO8/c1-23-8-7-12-9-17-21(31-11-30-17)19(28-3)14(12)10-15(24)13-5-6-16(27-2)20(29-4)18(13)22(25)26/h5-6,9,23H,7-8,10-11H2,1-4H3,(H,25,26).
What are the key properties of 2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid?
2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid has a molecular weight of 431.44 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid is sourced from PubChem (CID 5320347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).