6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione

C26H22ClNO2 — CID 102216273

IUPAC6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCCCN1C(=O)c2cccc3c(C#Cc4ccc(Cl)cc4)ccc(c23)C1=O
InChIInChI=1S/C26H22ClNO2/c1-2-3-4-5-17-28-25(29)22-8-6-7-21-19(13-16-23(24(21)22)26(28)30)12-9-18-10-14-20(27)15-11-18/h6-8,10-11,13-16H,2-5,17H2,1H3
InChIKeyYLXCAVNWQOMLOS-UHFFFAOYSA-N
MW415.92 g/mol
LogP6.07
Rot. Bonds5

About 6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione

6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione (PubChem CID 102216273) has the molecular formula C26H22ClNO2 and a molecular weight of 415.92 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione
PubChem CID102216273
Molecular FormulaC26H22ClNO2
Molecular Weight415.92 g/mol
Exact Mass415.13
IUPAC Name6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCCCN1C(=O)c2cccc3c(C#Cc4ccc(Cl)cc4)ccc(c23)C1=O
InChIInChI=1S/C26H22ClNO2/c1-2-3-4-5-17-28-25(29)22-8-6-7-21-19(13-16-23(24(21)22)26(28)30)12-9-18-10-14-20(27)15-11-18/h6-8,10-11,13-16H,2-5,17H2,1H3
InChIKeyYLXCAVNWQOMLOS-UHFFFAOYSA-N
XLogP6.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 56.07
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile
CID 102216269
2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione
CID 102398867
6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione
CID 102221338
5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102021514
16-hexyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 12696056
7,18-dihexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 12662880
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513
2-dodecyl-4-phenylisoindole-1,3-dione
CID 70429574
2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione
CID 102353229
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione
CID 90271432

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione (CID 102216273) is 6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione is CCCCCCN1C(=O)c2cccc3c(C#Cc4ccc(Cl)cc4)ccc(c23)C1=O.
What is the InChIKey of 6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is YLXCAVNWQOMLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO2/c1-2-3-4-5-17-28-25(29)22-8-6-7-21-19(13-16-23(24(21)22)26(28)30)12-9-18-10-14-20(27)15-11-18/h6-8,10-11,13-16H,2-5,17H2,1H3.
What are the key properties of 6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione?
6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 415.92 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102216273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).