2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate

C22H23NO6 — CID 67463982

IUPAC2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate
SMILESCOc1ccc(-c2cccc3c2CNC3=O)c(OCCOC(=O)C2CC2)c1OC
InChIInChI=1S/C22H23NO6/c1-26-18-9-8-15(14-4-3-5-16-17(14)12-23-21(16)24)19(20(18)27-2)28-10-11-29-22(25)13-6-7-13/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,23,24)
InChIKeyPVCYIQCTQYUPLY-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.95
Rot. Bonds8

About 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate

2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate (PubChem CID 67463982) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate.

Molecular Properties

Compound Name2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate
PubChem CID67463982
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate
SMILESCOc1ccc(-c2cccc3c2CNC3=O)c(OCCOC(=O)C2CC2)c1OC
InChIInChI=1S/C22H23NO6/c1-26-18-9-8-15(14-4-3-5-16-17(14)12-23-21(16)24)19(20(18)27-2)28-10-11-29-22(25)13-6-7-13/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,23,24)
InChIKeyPVCYIQCTQYUPLY-UHFFFAOYSA-N
XLogP2.95
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate?
The IUPAC name of 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate (CID 67463982) is 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate.
What is the SMILES notation for 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate?
The canonical SMILES for 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate is COc1ccc(-c2cccc3c2CNC3=O)c(OCCOC(=O)C2CC2)c1OC.
What is the InChIKey of 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate?
The InChIKey is PVCYIQCTQYUPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-26-18-9-8-15(14-4-3-5-16-17(14)12-23-21(16)24)19(20(18)27-2)28-10-11-29-22(25)13-6-7-13/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate?
2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]ethyl cyclopropanecarboxylate is sourced from PubChem (CID 67463982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).