2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione

C30H40FNO4 — CID 57065085

IUPAC2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(N2C(=O)c3ccc(F)cc3C2=O)c1
InChIInChI=1S/C30H40FNO4/c1-3-5-7-9-11-13-17-35-25-20-24(21-26(22-25)36-18-14-12-10-8-6-4-2)32-29(33)27-16-15-23(31)19-28(27)30(32)34/h15-16,19-22H,3-14,17-18H2,1-2H3
InChIKeyZOGCAYWPTHKCEL-UHFFFAOYSA-N
MW497.65 g/mol
LogP8.10
Rot. Bonds17

About 2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione

2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione (PubChem CID 57065085) has the molecular formula C30H40FNO4 and a molecular weight of 497.65 g/mol. Its IUPAC name is 2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione
PubChem CID57065085
Molecular FormulaC30H40FNO4
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC Name2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(N2C(=O)c3ccc(F)cc3C2=O)c1
InChIInChI=1S/C30H40FNO4/c1-3-5-7-9-11-13-17-35-25-20-24(21-26(22-25)36-18-14-12-10-8-6-4-2)32-29(33)27-16-15-23(31)19-28(27)30(32)34/h15-16,19-22H,3-14,17-18H2,1-2H3
InChIKeyZOGCAYWPTHKCEL-UHFFFAOYSA-N
XLogP8.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 58.10
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'}

Analyze 2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-hexoxyphenyl)-5-[2-(4-hexoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 102095160
2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 101452909
6,13-bis(4-octoxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 122373774
5-fluoro-2-nonylisoindole-1,3-dione
CID 3089281
2-dodecyl-5-fluoroisoindole-1,3-dione
CID 3089285
2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 4280854
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
2-(2-ethylphenyl)-5-fluoroisoindole-1,3-dione
CID 70261734
heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
CID 3094542
1,4-difluoro-2-hexoxybenzene
CID 23437312

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione?
The IUPAC name of 2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione (CID 57065085) is 2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione is CCCCCCCCOc1cc(OCCCCCCCC)cc(N2C(=O)c3ccc(F)cc3C2=O)c1.
What is the InChIKey of 2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione?
The InChIKey is ZOGCAYWPTHKCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FNO4/c1-3-5-7-9-11-13-17-35-25-20-24(21-26(22-25)36-18-14-12-10-8-6-4-2)32-29(33)27-16-15-23(31)19-28(27)30(32)34/h15-16,19-22H,3-14,17-18H2,1-2H3.
What are the key properties of 2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione?
2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione has a molecular weight of 497.65 g/mol, XLogP of 8.10, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioctoxyphenyl)-5-fluoroisoindole-1,3-dione is sourced from PubChem (CID 57065085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).