5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one

C27H33NO3 — CID 57330600

IUPAC5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
SMILESCOc1cc2c(c(O)c1C/C=C(\C)CCC=C(C)C)CN(CCc1ccccc1)C2=O
InChIInChI=1S/C27H33NO3/c1-19(2)9-8-10-20(3)13-14-22-25(31-4)17-23-24(26(22)29)18-28(27(23)30)16-15-21-11-6-5-7-12-21/h5-7,9,11-13,17,29H,8,10,14-16,18H2,1-4H3/b20-13+
InChIKeyAYUFSIRZXDWSDR-DEDYPNTBSA-N
MW419.57 g/mol
LogP5.83
Rot. Bonds9

About 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one

5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one (PubChem CID 57330600) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
PubChem CID57330600
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
SMILESCOc1cc2c(c(O)c1C/C=C(\C)CCC=C(C)C)CN(CCc1ccccc1)C2=O
InChIInChI=1S/C27H33NO3/c1-19(2)9-8-10-20(3)13-14-22-25(31-4)17-23-24(26(22)29)18-28(27(23)30)16-15-21-11-6-5-7-12-21/h5-7,9,11-13,17,29H,8,10,14-16,18H2,1-4H3/b20-13+
InChIKeyAYUFSIRZXDWSDR-DEDYPNTBSA-N
XLogP5.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one?
The IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one (CID 57330600) is 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one?
The canonical SMILES for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one is COc1cc2c(c(O)c1C/C=C(\C)CCC=C(C)C)CN(CCc1ccccc1)C2=O.
What is the InChIKey of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one?
The InChIKey is AYUFSIRZXDWSDR-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H33NO3/c1-19(2)9-8-10-20(3)13-14-22-25(31-4)17-23-24(26(22)29)18-28(27(23)30)16-15-21-11-6-5-7-12-21/h5-7,9,11-13,17,29H,8,10,14-16,18H2,1-4H3/b20-13+.
What are the key properties of 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one?
5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one has a molecular weight of 419.57 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 57330600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).