1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid

C26H29NO7 — CID 123614887

IUPAC1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2cccc3c2CNC3=O)c(OC(C2CCOCC2)C2(C(=O)O)CC2)c1OC
InChIInChI=1S/C26H29NO7/c1-31-20-7-6-17(16-4-3-5-18-19(16)14-27-24(18)28)21(22(20)32-2)34-23(15-8-12-33-13-9-15)26(10-11-26)25(29)30/h3-7,15,23H,8-14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyRQLBFTOOPNLROT-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.65
Rot. Bonds8

About 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid

1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 123614887) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID123614887
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Name1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2cccc3c2CNC3=O)c(OC(C2CCOCC2)C2(C(=O)O)CC2)c1OC
InChIInChI=1S/C26H29NO7/c1-31-20-7-6-17(16-4-3-5-18-19(16)14-27-24(18)28)21(22(20)32-2)34-23(15-8-12-33-13-9-15)26(10-11-26)25(29)30/h3-7,15,23H,8-14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyRQLBFTOOPNLROT-UHFFFAOYSA-N
XLogP3.65
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid (CID 123614887) is 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid is COc1ccc(-c2cccc3c2CNC3=O)c(OC(C2CCOCC2)C2(C(=O)O)CC2)c1OC.
What is the InChIKey of 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is RQLBFTOOPNLROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7/c1-31-20-7-6-17(16-4-3-5-18-19(16)14-27-24(18)28)21(22(20)32-2)34-23(15-8-12-33-13-9-15)26(10-11-26)25(29)30/h3-7,15,23H,8-14H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid?
1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 467.52 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]-(oxan-4-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123614887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).