2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione

C22H25NO4 — CID 67316748

IUPAC2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
SMILESCOCCCCOc1cccc(CCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H25NO4/c1-26-14-4-5-15-27-18-10-6-8-17(16-18)9-7-13-23-21(24)19-11-2-3-12-20(19)22(23)25/h2-3,6,8,10-12,16H,4-5,7,9,13-15H2,1H3
InChIKeyCEPVTVLUGBDTAF-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.72
Rot. Bonds10

About 2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione

2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione (PubChem CID 67316748) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
PubChem CID67316748
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
SMILESCOCCCCOc1cccc(CCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H25NO4/c1-26-14-4-5-15-27-18-10-6-8-17(16-18)9-7-13-23-21(24)19-11-2-3-12-20(19)22(23)25/h2-3,6,8,10-12,16H,4-5,7,9,13-15H2,1H3
InChIKeyCEPVTVLUGBDTAF-UHFFFAOYSA-N
XLogP3.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione
CID 13452204
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
2-[3-[3-[[(1R,2S)-2-hydroxycyclohexyl]methoxy]phenyl]propyl]isoindole-1,3-dione
CID 67316448
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
methyl 2-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]acetate
CID 14917019
tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate
CID 69213221
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione
CID 86019288
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
CID 155919873

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione (CID 67316748) is 2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione is COCCCCOc1cccc(CCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione?
The InChIKey is CEPVTVLUGBDTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-26-14-4-5-15-27-18-10-6-8-17(16-18)9-7-13-23-21(24)19-11-2-3-12-20(19)22(23)25/h2-3,6,8,10-12,16H,4-5,7,9,13-15H2,1H3.
What are the key properties of 2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione?
2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione has a molecular weight of 367.45 g/mol, XLogP of 3.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 67316748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).