6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide

C29H32N2O3 — CID 87109609

IUPAC6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide
SMILESCc1cc(C)cc(-c2ccc3c(c2)CN(CCCCCC(=O)NOCc2ccccc2)C3=O)c1
InChIInChI=1S/C29H32N2O3/c1-21-15-22(2)17-25(16-21)24-12-13-27-26(18-24)19-31(29(27)33)14-8-4-7-11-28(32)30-34-20-23-9-5-3-6-10-23/h3,5-6,9-10,12-13,15-18H,4,7-8,11,14,19-20H2,1-2H3,(H,30,32)
InChIKeyHGFKOWXXNIUXBX-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.73
Rot. Bonds10

About 6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide

6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide (PubChem CID 87109609) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide.

Molecular Properties

Compound Name6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide
PubChem CID87109609
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide
SMILESCc1cc(C)cc(-c2ccc3c(c2)CN(CCCCCC(=O)NOCc2ccccc2)C3=O)c1
InChIInChI=1S/C29H32N2O3/c1-21-15-22(2)17-25(16-21)24-12-13-27-26(18-24)19-31(29(27)33)14-8-4-7-11-28(32)30-34-20-23-9-5-3-6-10-23/h3,5-6,9-10,12-13,15-18H,4,7-8,11,14,19-20H2,1-2H3,(H,30,32)
InChIKeyHGFKOWXXNIUXBX-UHFFFAOYSA-N
XLogP5.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
The IUPAC name of 6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide (CID 87109609) is 6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide.
What is the SMILES notation for 6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
The canonical SMILES for 6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide is Cc1cc(C)cc(-c2ccc3c(c2)CN(CCCCCC(=O)NOCc2ccccc2)C3=O)c1.
What is the InChIKey of 6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
The InChIKey is HGFKOWXXNIUXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-21-15-22(2)17-25(16-21)24-12-13-27-26(18-24)19-31(29(27)33)14-8-4-7-11-28(32)30-34-20-23-9-5-3-6-10-23/h3,5-6,9-10,12-13,15-18H,4,7-8,11,14,19-20H2,1-2H3,(H,30,32).
What are the key properties of 6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide?
6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide has a molecular weight of 456.59 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide is sourced from PubChem (CID 87109609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).