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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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).