2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione

C31H32N2O8 — CID 4206364

IUPAC2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione
SMILESCOc1ccc(OCCN2C(=O)C3=C(C2=O)C(C)=CC(C2CC(=O)N(CCOc4ccc(OC)cc4)C2=O)C3)cc1
InChIInChI=1S/C31H32N2O8/c1-19-16-20(25-18-27(34)32(29(25)35)12-14-40-23-8-4-21(38-2)5-9-23)17-26-28(19)31(37)33(30(26)36)13-15-41-24-10-6-22(39-3)7-11-24/h4-11,16,20,25H,12-15,17-18H2,1-3H3
InChIKeyKLTPJRDNUPOVMW-UHFFFAOYSA-N
MW560.60 g/mol
LogP3.17
Rot. Bonds11

About 2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione

2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione (PubChem CID 4206364) has the molecular formula C31H32N2O8 and a molecular weight of 560.60 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione
PubChem CID4206364
Molecular FormulaC31H32N2O8
Molecular Weight560.60 g/mol
Exact Mass560.22
IUPAC Name2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione
SMILESCOc1ccc(OCCN2C(=O)C3=C(C2=O)C(C)=CC(C2CC(=O)N(CCOc4ccc(OC)cc4)C2=O)C3)cc1
InChIInChI=1S/C31H32N2O8/c1-19-16-20(25-18-27(34)32(29(25)35)12-14-40-23-8-4-21(38-2)5-9-23)17-26-28(19)31(37)33(30(26)36)13-15-41-24-10-6-22(39-3)7-11-24/h4-11,16,20,25H,12-15,17-18H2,1-3H3
InChIKeyKLTPJRDNUPOVMW-UHFFFAOYSA-N
XLogP3.17
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxyphenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 4367024
2-[2-(4-Ethoxyphenoxy)ethyl]isoindole-1,3-dione
CID 16520878
Cyclohexyl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 60481587
2-[2-(4-Methoxyphenoxy)ethyl]-2-azaspiro[4.4]nonan-3-one
CID 72926856
1-[(Z)-3-(4-methoxyphenyl)-2-phenoxyprop-2-enyl]pyrrolidine-2,5-dione
CID 135035927
2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 135036566
2-[(Z)-2-phenoxy-3-phenylprop-2-enyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135036567
1-[(Z)-2-(4-methoxyphenoxy)-3-phenylprop-2-enyl]pyrrolidine-2,5-dione
CID 135036572
2-[2-(4-Fluorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3281097
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide
CID 55431345
(3aS,7aS)-2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124307199
(3aR,7aR)-2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124542832

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione (CID 4206364) is 2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione is COc1ccc(OCCN2C(=O)C3=C(C2=O)C(C)=CC(C2CC(=O)N(CCOc4ccc(OC)cc4)C2=O)C3)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione?
The InChIKey is KLTPJRDNUPOVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O8/c1-19-16-20(25-18-27(34)32(29(25)35)12-14-40-23-8-4-21(38-2)5-9-23)17-26-28(19)31(37)33(30(26)36)13-15-41-24-10-6-22(39-3)7-11-24/h4-11,16,20,25H,12-15,17-18H2,1-3H3.
What are the key properties of 2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione?
2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione has a molecular weight of 560.60 g/mol, XLogP of 3.17, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethyl]-5-[1-[2-(4-methoxyphenoxy)ethyl]-2,5-dioxopyrrolidin-3-yl]-7-methyl-4,5-dihydroisoindole-1,3-dione is sourced from PubChem (CID 4206364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).