2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione

C18H16ClNO3 — CID 170886143

IUPAC2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCOc1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO3/c19-13-6-5-7-14(12-13)23-11-4-3-10-20-17(21)15-8-1-2-9-16(15)18(20)22/h1-2,5-9,12H,3-4,10-11H2
InChIKeyFTGXUBORDWZNCK-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.80
Rot. Bonds6

About 2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione

2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione (PubChem CID 170886143) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
PubChem CID170886143
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCOc1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO3/c19-13-6-5-7-14(12-13)23-11-4-3-10-20-17(21)15-8-1-2-9-16(15)18(20)22/h1-2,5-9,12H,3-4,10-11H2
InChIKeyFTGXUBORDWZNCK-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.80
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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Related Compounds

2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
CID 155919873
2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione
CID 13452204
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
CID 67316748
2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione
CID 57246381
2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione
CID 86019288
2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
CID 21281146
1-benzyl-3-[2-(3-chlorophenoxy)ethyl]imidazolidine-2,4,5-trione
CID 18079393

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione (CID 170886143) is 2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCOc1cccc(Cl)c1.
What is the InChIKey of 2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione?
The InChIKey is FTGXUBORDWZNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-13-6-5-7-14(12-13)23-11-4-3-10-20-17(21)15-8-1-2-9-16(15)18(20)22/h1-2,5-9,12H,3-4,10-11H2.
What are the key properties of 2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione?
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione has a molecular weight of 329.78 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione is sourced from PubChem (CID 170886143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).