5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate

C26H29NO5 — CID 58942713

IUPAC5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCOc1ccc2c3c(cccc13)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C26H29NO5/c1-2-23(28)32-17-8-4-7-16-31-22-15-14-21-24-19(22)12-9-13-20(24)25(29)27(26(21)30)18-10-5-3-6-11-18/h2,9,12-15,18H,1,3-8,10-11,16-17H2
InChIKeyAMKKQJYONSOWSB-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.05
Rot. Bonds9

About 5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate

5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate (PubChem CID 58942713) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate.

Molecular Properties

Compound Name5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate
PubChem CID58942713
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCOc1ccc2c3c(cccc13)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C26H29NO5/c1-2-23(28)32-17-8-4-7-16-31-22-15-14-21-24-19(22)12-9-13-20(24)25(29)27(26(21)30)18-10-5-3-6-11-18/h2,9,12-15,18H,1,3-8,10-11,16-17H2
InChIKeyAMKKQJYONSOWSB-UHFFFAOYSA-N
XLogP5.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(2-cyclohept-4-en-1-yl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate
CID 143118750
2-[2-cyclohexyl-1,3-dioxo-7-(2-prop-2-enoyloxyethoxy)benzo[de]isoquinolin-6-yl]oxyethyl prop-2-enoate
CID 137492169
(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl prop-2-enoate
CID 11545357
2-cyclohexyl-6-cyclohexyloxybenzo[de]isoquinoline-1,3-dione
CID 137483930
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypropyl prop-2-enoate;5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate
CID 160695088
3-[2-(9a-methyl-4a,9-dihydrofluoren-9-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxypropyl prop-2-enoate
CID 143118762
6-amino-2-cyclohexylbenzo[de]isoquinoline-1,3-dione
CID 18400496
6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate
CID 11662663
2-cyclohexyl-6-[4-[4-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione
CID 137492349
5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate
CID 159804675
6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl 2-methylprop-2-enoate;6-(6-cyclohexyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl)hexyl prop-2-enoate;1-[6-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxobenzo[de]isoquinolin-2-yl]propan-2-yl 2-methylprop-2-enoate;1-[6-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3-dioxobenzo[de]isoquinolin-2-yl]propan-2-yl prop-2-enoate
CID 158489268
2-[4-[3-[3-[4-(2-prop-2-enoyloxyethoxy)naphthalen-1-yl]naphthalen-2-yl]naphthalen-2-yl]naphthalen-1-yl]oxyethyl prop-2-enoate
CID 118232952

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate?
The IUPAC name of 5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate (CID 58942713) is 5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate.
What is the SMILES notation for 5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate?
The canonical SMILES for 5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate is C=CC(=O)OCCCCCOc1ccc2c3c(cccc13)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of 5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate?
The InChIKey is AMKKQJYONSOWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-2-23(28)32-17-8-4-7-16-31-22-15-14-21-24-19(22)12-9-13-20(24)25(29)27(26(21)30)18-10-5-3-6-11-18/h2,9,12-15,18H,1,3-8,10-11,16-17H2.
What are the key properties of 5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate?
5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate has a molecular weight of 435.52 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)oxypentyl prop-2-enoate is sourced from PubChem (CID 58942713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).