4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one

C22H21Cl4NO2S — CID 88967388

IUPAC4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one
SMILESCCCCCCCCOc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=S)cc1
InChIInChI=1S/C22H21Cl4NO2S/c1-2-3-4-5-6-7-12-29-14-10-8-13(9-11-14)27-21(28)15-16(22(27)30)18(24)20(26)19(25)17(15)23/h8-11H,2-7,12H2,1H3
InChIKeyMAURUUSIYRGETL-UHFFFAOYSA-N
MW505.29 g/mol
LogP8.38
Rot. Bonds9

About 4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one

4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one (PubChem CID 88967388) has the molecular formula C22H21Cl4NO2S and a molecular weight of 505.29 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one
PubChem CID88967388
Molecular FormulaC22H21Cl4NO2S
Molecular Weight505.29 g/mol
Exact Mass503.00
IUPAC Name4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one
SMILESCCCCCCCCOc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=S)cc1
InChIInChI=1S/C22H21Cl4NO2S/c1-2-3-4-5-6-7-12-29-14-10-8-13(9-11-14)27-21(28)15-16(22(27)30)18(24)20(26)19(25)17(15)23/h8-11H,2-7,12H2,1H3
InChIKeyMAURUUSIYRGETL-UHFFFAOYSA-N
XLogP8.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.29
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7-tetrabromo-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one
CID 88891378
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
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
2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 23991028
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 4280854
1,4-dipentoxybenzene
CID 18314717
(1R,2R,6R,7R)-4-(4-hexoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98766855
4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 45481822
(1R,2R,6R,7R)-4-(4-butoxyphenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99726289

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one?
The IUPAC name of 4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one (CID 88967388) is 4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one?
The canonical SMILES for 4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one is CCCCCCCCOc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=S)cc1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one?
The InChIKey is MAURUUSIYRGETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl4NO2S/c1-2-3-4-5-6-7-12-29-14-10-8-13(9-11-14)27-21(28)15-16(22(27)30)18(24)20(26)19(25)17(15)23/h8-11H,2-7,12H2,1H3.
What are the key properties of 4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one?
4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one has a molecular weight of 505.29 g/mol, XLogP of 8.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one is sourced from PubChem (CID 88967388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).