2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione

C21H22ClNO3 — CID 129303766

IUPAC2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione
SMILESCCCCCOc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C)c1)C2=O
InChIInChI=1S/C21H22ClNO3/c1-3-4-5-11-26-18-8-6-7-16-19(18)21(25)23(20(16)24)13-15-9-10-17(22)14(2)12-15/h6-10,12H,3-5,11,13H2,1-2H3
InChIKeyPXFQNMSGXLMBEP-UHFFFAOYSA-N
MW371.86 g/mol
LogP5.01
Rot. Bonds7

About 2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione

2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione (PubChem CID 129303766) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione
PubChem CID129303766
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione
SMILESCCCCCOc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C)c1)C2=O
InChIInChI=1S/C21H22ClNO3/c1-3-4-5-11-26-18-8-6-7-16-19(18)21(25)23(20(16)24)13-15-9-10-17(22)14(2)12-15/h6-10,12H,3-5,11,13H2,1-2H3
InChIKeyPXFQNMSGXLMBEP-UHFFFAOYSA-N
XLogP5.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione?
The IUPAC name of 2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione (CID 129303766) is 2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione?
The canonical SMILES for 2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione is CCCCCOc1cccc2c1C(=O)N(Cc1ccc(Cl)c(C)c1)C2=O.
What is the InChIKey of 2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione?
The InChIKey is PXFQNMSGXLMBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-3-4-5-11-26-18-8-6-7-16-19(18)21(25)23(20(16)24)13-15-9-10-17(22)14(2)12-15/h6-10,12H,3-5,11,13H2,1-2H3.
What are the key properties of 2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione?
2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione has a molecular weight of 371.86 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-methylphenyl)methyl]-4-pentoxyisoindole-1,3-dione is sourced from PubChem (CID 129303766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).