[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate

C26H21NO4 — CID 59005607

IUPAC[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate
SMILESO=C(/C=C/C1CCCC1)Oc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C26H21NO4/c28-23(16-11-17-5-1-2-6-17)31-20-14-12-19(13-15-20)27-25(29)21-9-3-7-18-8-4-10-22(24(18)21)26(27)30/h3-4,7-17H,1-2,5-6H2/b16-11+
InChIKeyUXQAWMUJTBAGAK-LFIBNONCSA-N
MW411.46 g/mol
LogP5.29
Rot. Bonds4

About [4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate

[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate (PubChem CID 59005607) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate.

Molecular Properties

Compound Name[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate
PubChem CID59005607
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate
SMILESO=C(/C=C/C1CCCC1)Oc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C26H21NO4/c28-23(16-11-17-5-1-2-6-17)31-20-14-12-19(13-15-20)27-25(29)21-9-3-7-18-8-4-10-22(24(18)21)26(27)30/h3-4,7-17H,1-2,5-6H2/b16-11+
InChIKeyUXQAWMUJTBAGAK-LFIBNONCSA-N
XLogP5.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) (Z)-3-cyclohexylprop-2-enoate
CID 102524057
decakis(cyclopentane);2-[4-[(E)-2-cyclopentylethenyl]phenyl]benzo[de]isoquinoline-1,3-dione;2-[4-[(E)-1-cyclopentylprop-1-en-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione;[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] 2-cyclopentylacetate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] 2-cyclopentylacetate;[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] N-[(E)-cyclopentylmethylideneamino]carbamate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] N-[(E)-cyclopentylmethylideneamino]carbamate;[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] 4-cyclopentyl-4-oxobutanoate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] 4-cyclopentyl-4-oxobutanoate;[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate;iron
CID 172973320
[2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate
CID 59005428
2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 3613062
[4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate
CID 59005488
2-[4-[6-[2-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]naphthalen-2-yl]ethenyl]naphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione
CID 72565697
[4-[13-(4-acetyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] acetate
CID 4064457
2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione
CID 123241495
2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 4280854
[2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate
CID 59005525
[4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate
CID 89262729
[2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate
CID 89262730

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate?
The IUPAC name of [4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate (CID 59005607) is [4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate.
What is the SMILES notation for [4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate?
The canonical SMILES for [4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate is O=C(/C=C/C1CCCC1)Oc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of [4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate?
The InChIKey is UXQAWMUJTBAGAK-LFIBNONCSA-N. The full InChI is InChI=1S/C26H21NO4/c28-23(16-11-17-5-1-2-6-17)31-20-14-12-19(13-15-20)27-25(29)21-9-3-7-18-8-4-10-22(24(18)21)26(27)30/h3-4,7-17H,1-2,5-6H2/b16-11+.
What are the key properties of [4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate?
[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate has a molecular weight of 411.46 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate is sourced from PubChem (CID 59005607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).