4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride

C34H47ClN2O7 — CID 158959238

IUPAC4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride
SMILESCOCCOCCOc1cccc2c1CN(Cc1ccc(OC)cc1)C2.COCCOCCOc1cccc2c1CNC2.Cl
InChIInChI=1S/C21H27NO4.C13H19NO3.ClH/c1-23-10-11-25-12-13-26-21-5-3-4-18-15-22(16-20(18)21)14-17-6-8-19(24-2)9-7-17;1-15-5-6-16-7-8-17-13-4-2-3-11-9-14-10-12(11)13;/h3-9H,10-16H2,1-2H3;2-4,14H,5-10H2,1H3;1H
InChIKeyADRJEIIOGMSGED-UHFFFAOYSA-N
MW631.21 g/mol
LogP5.01
Rot. Bonds17

About 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride

4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride (PubChem CID 158959238) has the molecular formula C34H47ClN2O7 and a molecular weight of 631.21 g/mol. Its IUPAC name is 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride.

Molecular Properties

Compound Name4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride
PubChem CID158959238
Molecular FormulaC34H47ClN2O7
Molecular Weight631.21 g/mol
Exact Mass630.31
IUPAC Name4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride
SMILESCOCCOCCOc1cccc2c1CN(Cc1ccc(OC)cc1)C2.COCCOCCOc1cccc2c1CNC2.Cl
InChIInChI=1S/C21H27NO4.C13H19NO3.ClH/c1-23-10-11-25-12-13-26-21-5-3-4-18-15-22(16-20(18)21)14-17-6-8-19(24-2)9-7-17;1-15-5-6-16-7-8-17-13-4-2-3-11-9-14-10-12(11)13;/h3-9H,10-16H2,1-2H3;2-4,14H,5-10H2,1H3;1H
InChIKeyADRJEIIOGMSGED-UHFFFAOYSA-N
XLogP5.01
TPSA79.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.21
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride?
The IUPAC name of 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride (CID 158959238) is 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride.
What is the SMILES notation for 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride?
The canonical SMILES for 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride is COCCOCCOc1cccc2c1CN(Cc1ccc(OC)cc1)C2.COCCOCCOc1cccc2c1CNC2.Cl.
What is the InChIKey of 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride?
The InChIKey is ADRJEIIOGMSGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4.C13H19NO3.ClH/c1-23-10-11-25-12-13-26-21-5-3-4-18-15-22(16-20(18)21)14-17-6-8-19(24-2)9-7-17;1-15-5-6-16-7-8-17-13-4-2-3-11-9-14-10-12(11)13;/h3-9H,10-16H2,1-2H3;2-4,14H,5-10H2,1H3;1H.
What are the key properties of 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride?
4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride has a molecular weight of 631.21 g/mol, XLogP of 5.01, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethoxy)ethoxy]-2,3-dihydro-1H-isoindole;4-[2-(2-methoxyethoxy)ethoxy]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole;hydrochloride is sourced from PubChem (CID 158959238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).