2-(4-phenylbutyl)isoindole-1,3-dione

C18H17NO2 — CID 10468831

IUPAC2-(4-phenylbutyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCc1ccccc1
InChIInChI=1S/C18H17NO2/c20-17-15-11-4-5-12-16(15)18(21)19(17)13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12H,6-7,10,13H2
InChIKeyWTZCPRHUDSHARH-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.31
Rot. Bonds5

About 2-(4-phenylbutyl)isoindole-1,3-dione

2-(4-phenylbutyl)isoindole-1,3-dione (PubChem CID 10468831) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(4-phenylbutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-phenylbutyl)isoindole-1,3-dione
PubChem CID10468831
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-(4-phenylbutyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCc1ccccc1
InChIInChI=1S/C18H17NO2/c20-17-15-11-4-5-12-16(15)18(21)19(17)13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12H,6-7,10,13H2
InChIKeyWTZCPRHUDSHARH-UHFFFAOYSA-N
XLogP3.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

CID 171374663
CID 171374663
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
CID 68789192
2-(10-pyridin-3-yldecyl)isoindole-1,3-dione
CID 11394426
2-[5-(3-aminophenyl)pentyl]isoindole-1,3-dione
CID 122510336
2-[3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione
CID 58707349
1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 67835959
benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
CID 57370580
2-(4-hydroxy-6-phenylhexyl)isoindole-1,3-dione
CID 58386199
2-[3-(1,3-dioxoisoindol-2-yl)-6-phenylhexyl]isoindole-1,3-dione
CID 122231020
2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione
CID 70480156
1-(4-phenylbutyl)imidazolidine-2,4,5-trione
CID 10634153

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-phenylbutyl)isoindole-1,3-dione (CID 10468831) is 2-(4-phenylbutyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-phenylbutyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-phenylbutyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCc1ccccc1.
What is the InChIKey of 2-(4-phenylbutyl)isoindole-1,3-dione?
The InChIKey is WTZCPRHUDSHARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c20-17-15-11-4-5-12-16(15)18(21)19(17)13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12H,6-7,10,13H2.
What are the key properties of 2-(4-phenylbutyl)isoindole-1,3-dione?
2-(4-phenylbutyl)isoindole-1,3-dione has a molecular weight of 279.34 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutyl)isoindole-1,3-dione is sourced from PubChem (CID 10468831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).