4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione

C19H18ClNO2 — CID 70493264

IUPAC4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione
SMILESCCc1cccc(CC)c1N1C(=O)c2cccc(CCl)c2C1=O
InChIInChI=1S/C19H18ClNO2/c1-3-12-7-5-8-13(4-2)17(12)21-18(22)15-10-6-9-14(11-20)16(15)19(21)23/h5-10H,3-4,11H2,1-2H3
InChIKeyQUQAOQJZSSBLKI-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.35
Rot. Bonds4

About 4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione

4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione (PubChem CID 70493264) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione
PubChem CID70493264
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione
SMILESCCc1cccc(CC)c1N1C(=O)c2cccc(CCl)c2C1=O
InChIInChI=1S/C19H18ClNO2/c1-3-12-7-5-8-13(4-2)17(12)21-18(22)15-10-6-9-14(11-20)16(15)19(21)23/h5-10H,3-4,11H2,1-2H3
InChIKeyQUQAOQJZSSBLKI-UHFFFAOYSA-N
XLogP4.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione?
The IUPAC name of 4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione (CID 70493264) is 4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione?
The canonical SMILES for 4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione is CCc1cccc(CC)c1N1C(=O)c2cccc(CCl)c2C1=O.
What is the InChIKey of 4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione?
The InChIKey is QUQAOQJZSSBLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-3-12-7-5-8-13(4-2)17(12)21-18(22)15-10-6-9-14(11-20)16(15)19(21)23/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione?
4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione has a molecular weight of 327.81 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(2,6-diethylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 70493264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).