5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione

C21H22ClNO2 — CID 59549842

IUPAC5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione
SMILESCCCCCCCc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1
InChIInChI=1S/C21H22ClNO2/c1-2-3-4-5-6-7-15-8-11-17(12-9-15)23-20(24)18-13-10-16(22)14-19(18)21(23)25/h8-14H,2-7H2,1H3
InChIKeyYEXTZZRGIFKPMV-UHFFFAOYSA-N
MW355.87 g/mol
LogP5.65
Rot. Bonds7

About 5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione

5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione (PubChem CID 59549842) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione
PubChem CID59549842
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione
SMILESCCCCCCCc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1
InChIInChI=1S/C21H22ClNO2/c1-2-3-4-5-6-7-15-8-11-17(12-9-15)23-20(24)18-13-10-16(22)14-19(18)21(23)25/h8-14H,2-7H2,1H3
InChIKeyYEXTZZRGIFKPMV-UHFFFAOYSA-N
XLogP5.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.65
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-(4-octylphenyl)phenyl]isoindole-1,3-dione
CID 46494812
2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione
CID 101031398
1-(4-butylphenyl)-3-chloro-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
CID 110583993
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)-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
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
2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 23991028
5-chloro-2-(3-ethylphenyl)isoindole-1,3-dione
CID 137446567
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-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione
CID 70840125
4-chloro-2-nitro-1-(4-octylphenyl)benzene
CID 54766745
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 5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione (CID 59549842) is 5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione is CCCCCCCc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1.
What is the InChIKey of 5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione?
The InChIKey is YEXTZZRGIFKPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-2-3-4-5-6-7-15-8-11-17(12-9-15)23-20(24)18-13-10-16(22)14-19(18)21(23)25/h8-14H,2-7H2,1H3.
What are the key properties of 5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione?
5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione has a molecular weight of 355.87 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 59549842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).