2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione

C27H28N2O5 — CID 21460534

IUPAC2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione
SMILESCCOc1ccc(C(CCOCc2cccnc2)N2C(=O)c3ccccc3C2=O)cc1OCC
InChIInChI=1S/C27H28N2O5/c1-3-33-24-12-11-20(16-25(24)34-4-2)23(13-15-32-18-19-8-7-14-28-17-19)29-26(30)21-9-5-6-10-22(21)27(29)31/h5-12,14,16-17,23H,3-4,13,15,18H2,1-2H3
InChIKeyABWKQRZAXZSENY-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.82
Rot. Bonds11

About 2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione

2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione (PubChem CID 21460534) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione
PubChem CID21460534
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione
SMILESCCOc1ccc(C(CCOCc2cccnc2)N2C(=O)c3ccccc3C2=O)cc1OCC
InChIInChI=1S/C27H28N2O5/c1-3-33-24-12-11-20(16-25(24)34-4-2)23(13-15-32-18-19-8-7-14-28-17-19)29-26(30)21-9-5-6-10-22(21)27(29)31/h5-12,14,16-17,23H,3-4,13,15,18H2,1-2H3
InChIKeyABWKQRZAXZSENY-UHFFFAOYSA-N
XLogP4.82
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione (CID 21460534) is 2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione is CCOc1ccc(C(CCOCc2cccnc2)N2C(=O)c3ccccc3C2=O)cc1OCC.
What is the InChIKey of 2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione?
The InChIKey is ABWKQRZAXZSENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-3-33-24-12-11-20(16-25(24)34-4-2)23(13-15-32-18-19-8-7-14-28-17-19)29-26(30)21-9-5-6-10-22(21)27(29)31/h5-12,14,16-17,23H,3-4,13,15,18H2,1-2H3.
What are the key properties of 2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione?
2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione has a molecular weight of 460.53 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-diethoxyphenyl)-3-(pyridin-3-ylmethoxy)propyl]isoindole-1,3-dione is sourced from PubChem (CID 21460534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).