2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione

C18H16ClNO3 — CID 13452204

IUPAC2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1cccc(CCl)c1
InChIInChI=1S/C18H16ClNO3/c19-12-13-5-3-6-14(11-13)23-10-4-9-20-17(21)15-7-1-2-8-16(15)18(20)22/h1-3,5-8,11H,4,9-10,12H2
InChIKeyKOTXJEMCCWCBPK-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.49
Rot. Bonds6

About 2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione

2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione (PubChem CID 13452204) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione
PubChem CID13452204
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1cccc(CCl)c1
InChIInChI=1S/C18H16ClNO3/c19-12-13-5-3-6-14(11-13)23-10-4-9-20-17(21)15-7-1-2-8-16(15)18(20)22/h1-3,5-8,11H,4,9-10,12H2
InChIKeyKOTXJEMCCWCBPK-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216
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
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
CID 155919873
methyl 2-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]acetate
CID 14917019
2-[2-(3-propoxyphenoxy)ethyl]isoindole-1,3-dione
CID 69097570
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione (CID 13452204) is 2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCOc1cccc(CCl)c1.
What is the InChIKey of 2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione?
The InChIKey is KOTXJEMCCWCBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-12-13-5-3-6-14(11-13)23-10-4-9-20-17(21)15-7-1-2-8-16(15)18(20)22/h1-3,5-8,11H,4,9-10,12H2.
What are the key properties of 2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione?
2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 329.78 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 13452204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).