4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal

C25H27NO4 — CID 170444810

IUPAC4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal
SMILESC/C=C(/COc1cccc2c1CN(C(CCC=O)C(C)=O)C2=O)c1ccccc1C
InChIInChI=1S/C25H27NO4/c1-4-19(20-10-6-5-9-17(20)2)16-30-24-13-7-11-21-22(24)15-26(25(21)29)23(18(3)28)12-8-14-27/h4-7,9-11,13-14,23H,8,12,15-16H2,1-3H3/b19-4-
InChIKeyJECHGSBNPIWJIA-PVOVUMCXSA-N
MW405.49 g/mol
LogP4.37
Rot. Bonds9

About 4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal

4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal (PubChem CID 170444810) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal.

Molecular Properties

Compound Name4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal
PubChem CID170444810
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal
SMILESC/C=C(/COc1cccc2c1CN(C(CCC=O)C(C)=O)C2=O)c1ccccc1C
InChIInChI=1S/C25H27NO4/c1-4-19(20-10-6-5-9-17(20)2)16-30-24-13-7-11-21-22(24)15-26(25(21)29)23(18(3)28)12-8-14-27/h4-7,9-11,13-14,23H,8,12,15-16H2,1-3H3/b19-4-
InChIKeyJECHGSBNPIWJIA-PVOVUMCXSA-N
XLogP4.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal?
The IUPAC name of 4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal (CID 170444810) is 4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal.
What is the SMILES notation for 4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal?
The canonical SMILES for 4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal is C/C=C(/COc1cccc2c1CN(C(CCC=O)C(C)=O)C2=O)c1ccccc1C.
What is the InChIKey of 4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal?
The InChIKey is JECHGSBNPIWJIA-PVOVUMCXSA-N. The full InChI is InChI=1S/C25H27NO4/c1-4-19(20-10-6-5-9-17(20)2)16-30-24-13-7-11-21-22(24)15-26(25(21)29)23(18(3)28)12-8-14-27/h4-7,9-11,13-14,23H,8,12,15-16H2,1-3H3/b19-4-.
What are the key properties of 4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal?
4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal has a molecular weight of 405.49 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(E)-2-(2-methylphenyl)but-2-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal is sourced from PubChem (CID 170444810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).