2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione

C30H35NO2 — CID 101031398

IUPAC2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione
SMILESCCCCCCCCCCCCc1ccc(N2C(=O)c3cc4ccccc4cc3C2=O)cc1
InChIInChI=1S/C30H35NO2/c1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-26(20-18-23)31-29(32)27-21-24-15-12-13-16-25(24)22-28(27)30(31)33/h12-13,15-22H,2-11,14H2,1H3
InChIKeyGYHBOWGWXOLJCY-UHFFFAOYSA-N
MW441.62 g/mol
LogP8.10
Rot. Bonds12

About 2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione

2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione (PubChem CID 101031398) has the molecular formula C30H35NO2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione
PubChem CID101031398
Molecular FormulaC30H35NO2
Molecular Weight441.62 g/mol
Exact Mass441.27
IUPAC Name2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione
SMILESCCCCCCCCCCCCc1ccc(N2C(=O)c3cc4ccccc4cc3C2=O)cc1
InChIInChI=1S/C30H35NO2/c1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-26(20-18-23)31-29(32)27-21-24-15-12-13-16-25(24)22-28(27)30(31)33/h12-13,15-22H,2-11,14H2,1H3
InChIKeyGYHBOWGWXOLJCY-UHFFFAOYSA-N
XLogP8.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 58.10
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

5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione
CID 59549842
5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione
CID 46494812
11,22-dibromo-7,18-bis(4-hexylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 118879624
7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 11297662
1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione
CID 100958944
2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 44537911
ethane;2-hexylnaphthalene
CID 142191207
2-octylanthracene
CID 23131226
7,18-bis(4-dodecylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile
CID 118879603
13-(4-butylphenyl)-6-(4-tert-butylphenyl)-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 59809407
2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 4280854
2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 101452909

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione?
The IUPAC name of 2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione (CID 101031398) is 2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione?
The canonical SMILES for 2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione is CCCCCCCCCCCCc1ccc(N2C(=O)c3cc4ccccc4cc3C2=O)cc1.
What is the InChIKey of 2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione?
The InChIKey is GYHBOWGWXOLJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO2/c1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-26(20-18-23)31-29(32)27-21-24-15-12-13-16-25(24)22-28(27)30(31)33/h12-13,15-22H,2-11,14H2,1H3.
What are the key properties of 2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione?
2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione has a molecular weight of 441.62 g/mol, XLogP of 8.10, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 101031398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).