4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile

C25H18N2O2 — CID 102216269

IUPAC4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile
SMILESCCCCN1C(=O)c2cccc3c(C#Cc4ccc(C#N)cc4)ccc(c23)C1=O
InChIInChI=1S/C25H18N2O2/c1-2-3-15-27-24(28)21-6-4-5-20-19(13-14-22(23(20)21)25(27)29)12-11-17-7-9-18(16-26)10-8-17/h4-10,13-14H,2-3,15H2,1H3
InChIKeyYGHZWNGUXFTXGN-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.51
Rot. Bonds3

About 4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile

4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile (PubChem CID 102216269) has the molecular formula C25H18N2O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile
PubChem CID102216269
Molecular FormulaC25H18N2O2
Molecular Weight378.43 g/mol
Exact Mass378.14
IUPAC Name4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile
SMILESCCCCN1C(=O)c2cccc3c(C#Cc4ccc(C#N)cc4)ccc(c23)C1=O
InChIInChI=1S/C25H18N2O2/c1-2-3-15-27-24(28)21-6-4-5-20-19(13-14-22(23(20)21)25(27)29)12-11-17-7-9-18(16-26)10-8-17/h4-10,13-14H,2-3,15H2,1H3
InChIKeyYGHZWNGUXFTXGN-UHFFFAOYSA-N
XLogP4.51
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione
CID 102216273
6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione
CID 102221338
2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione
CID 154730932
6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 122533858
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
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
4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile
CID 101498126
7,18-dibutyl-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 139206036
N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide
CID 132523078
2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-2-pyridin-2-ylacetonitrile
CID 102223443
6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
CID 132536505

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile?
The IUPAC name of 4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile (CID 102216269) is 4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile?
The canonical SMILES for 4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile is CCCCN1C(=O)c2cccc3c(C#Cc4ccc(C#N)cc4)ccc(c23)C1=O.
What is the InChIKey of 4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile?
The InChIKey is YGHZWNGUXFTXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O2/c1-2-3-15-27-24(28)21-6-4-5-20-19(13-14-22(23(20)21)25(27)29)12-11-17-7-9-18(16-26)10-8-17/h4-10,13-14H,2-3,15H2,1H3.
What are the key properties of 4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile?
4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile has a molecular weight of 378.43 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile is sourced from PubChem (CID 102216269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).