5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione

C28H28ClNO2 — CID 46494812

IUPAC5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione
SMILESCCCCCCCCc1ccc(-c2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)cc2)cc1
InChIInChI=1S/C28H28ClNO2/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)22-13-16-24(17-14-22)30-27(31)25-18-15-23(29)19-26(25)28(30)32/h9-19H,2-8H2,1H3
InChIKeyUPVAIGCKZOFSLO-UHFFFAOYSA-N
MW445.99 g/mol
LogP7.71
Rot. Bonds9

About 5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione

5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione (PubChem CID 46494812) has the molecular formula C28H28ClNO2 and a molecular weight of 445.99 g/mol. Its IUPAC name is 5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione
PubChem CID46494812
Molecular FormulaC28H28ClNO2
Molecular Weight445.99 g/mol
Exact Mass445.18
IUPAC Name5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione
SMILESCCCCCCCCc1ccc(-c2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)cc2)cc1
InChIInChI=1S/C28H28ClNO2/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)22-13-16-24(17-14-22)30-27(31)25-18-15-23(29)19-26(25)28(30)32/h9-19H,2-8H2,1H3
InChIKeyUPVAIGCKZOFSLO-UHFFFAOYSA-N
XLogP7.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 57.71
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
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
4-chloro-2-nitro-1-(4-octylphenyl)benzene
CID 54766745
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
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 101452909
2-(4-hexoxyphenyl)-5-[2-(4-hexoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 102095160
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione (CID 46494812) is 5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione is CCCCCCCCc1ccc(-c2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)cc2)cc1.
What is the InChIKey of 5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione?
The InChIKey is UPVAIGCKZOFSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO2/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)22-13-16-24(17-14-22)30-27(31)25-18-15-23(29)19-26(25)28(30)32/h9-19H,2-8H2,1H3.
What are the key properties of 5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione?
5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione has a molecular weight of 445.99 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 46494812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).