[2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate

C31H22N2O8 — CID 59005428

IUPAC[2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate
SMILESO=C(Oc1cc2c3c(cccc3c1)C(=O)N(c1ccc(OC(=O)C3CCCC3)cc1)C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H22N2O8/c34-28-25-7-3-6-20-16-24(41-31(37)19-8-10-22(11-9-19)33(38)39)17-26(27(20)25)29(35)32(28)21-12-14-23(15-13-21)40-30(36)18-4-1-2-5-18/h3,6-18H,1-2,4-5H2
InChIKeyLIJLAIQDILGCNT-UHFFFAOYSA-N
MW550.52 g/mol
LogP5.86
Rot. Bonds6

About [2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate

[2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate (PubChem CID 59005428) has the molecular formula C31H22N2O8 and a molecular weight of 550.52 g/mol. Its IUPAC name is [2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate
PubChem CID59005428
Molecular FormulaC31H22N2O8
Molecular Weight550.52 g/mol
Exact Mass550.14
IUPAC Name[2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate
SMILESO=C(Oc1cc2c3c(cccc3c1)C(=O)N(c1ccc(OC(=O)C3CCCC3)cc1)C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H22N2O8/c34-28-25-7-3-6-20-16-24(41-31(37)19-8-10-22(11-9-19)33(38)39)17-26(27(20)25)29(35)32(28)21-12-14-23(15-13-21)40-30(36)18-4-1-2-5-18/h3,6-18H,1-2,4-5H2
InChIKeyLIJLAIQDILGCNT-UHFFFAOYSA-N
XLogP5.86
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate;[2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate;[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate;[4-(1,3-dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate;iron;bis([4-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate)
CID 162281817
[2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate
CID 89262684
[2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate
CID 59005525
(4-nitrophenyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2291942
[2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate
CID 89262730
(4-nitrophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2292627
(4-nitrophenyl) 4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124724654
(4-nitrophenyl) 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306574
[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate
CID 59005607
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
[4-(1,3-dioxo-6-phenylsulfanylbenzo[de]isoquinolin-2-yl)phenyl] cyclopentanecarboxylate
CID 59005488
[4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate
CID 89262729

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate?
The IUPAC name of [2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate (CID 59005428) is [2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate.
What is the SMILES notation for [2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate?
The canonical SMILES for [2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate is O=C(Oc1cc2c3c(cccc3c1)C(=O)N(c1ccc(OC(=O)C3CCCC3)cc1)C2=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate?
The InChIKey is LIJLAIQDILGCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O8/c34-28-25-7-3-6-20-16-24(41-31(37)19-8-10-22(11-9-19)33(38)39)17-26(27(20)25)29(35)32(28)21-12-14-23(15-13-21)40-30(36)18-4-1-2-5-18/h3,6-18H,1-2,4-5H2.
What are the key properties of [2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate?
[2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate has a molecular weight of 550.52 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate is sourced from PubChem (CID 59005428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).