7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid

C25H31NO6 — CID 123232602

IUPAC7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid
SMILESCOc1ccc(-c2cccc3c2CNC3=O)c(OCC(C)(C)CCCCC(=O)O)c1OC
InChIInChI=1S/C25H31NO6/c1-25(2,13-6-5-10-21(27)28)15-32-22-17(11-12-20(30-3)23(22)31-4)16-8-7-9-18-19(16)14-26-24(18)29/h7-9,11-12H,5-6,10,13-15H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyDFJJSVLCIAKCIP-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.66
Rot. Bonds11

About 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid

7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid (PubChem CID 123232602) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid
PubChem CID123232602
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid
SMILESCOc1ccc(-c2cccc3c2CNC3=O)c(OCC(C)(C)CCCCC(=O)O)c1OC
InChIInChI=1S/C25H31NO6/c1-25(2,13-6-5-10-21(27)28)15-32-22-17(11-12-20(30-3)23(22)31-4)16-8-7-9-18-19(16)14-26-24(18)29/h7-9,11-12H,5-6,10,13-15H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyDFJJSVLCIAKCIP-UHFFFAOYSA-N
XLogP4.66
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid
CID 123239475
1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylic acid
CID 71278462
2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate
CID 67463982
[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] propanoate
CID 71278450
propan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 67467097
cyclopentyl 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-2-methylpropanoate
CID 67463146
[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-methylpropanoate
CID 71278431
ethyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate
CID 67467161
[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate
CID 71278395
3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid
CID 67466830
cyclopentyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate
CID 67465796
butyl 1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]cyclopropane-1-carboxylate
CID 67467053

Frequently Asked Questions

What is the IUPAC name of 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid?
The IUPAC name of 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid (CID 123232602) is 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid.
What is the SMILES notation for 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid?
The canonical SMILES for 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid is COc1ccc(-c2cccc3c2CNC3=O)c(OCC(C)(C)CCCCC(=O)O)c1OC.
What is the InChIKey of 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid?
The InChIKey is DFJJSVLCIAKCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-25(2,13-6-5-10-21(27)28)15-32-22-17(11-12-20(30-3)23(22)31-4)16-8-7-9-18-19(16)14-26-24(18)29/h7-9,11-12H,5-6,10,13-15H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid?
7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid has a molecular weight of 441.52 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-6,6-dimethylheptanoic acid is sourced from PubChem (CID 123232602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).