[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)

C165H134Fe3N10O35 — CID 162281817

IUPAC[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)
SMILESCC(C)Oc1cc2c3c(cccc3c1)C(=O)N(c1ccc(OC(=O)C3CCCC3)cc1)C2=O.CCN(CC)c1ccc(C(=O)Oc2cc3c4c(cccc4c2)C(=O)N(c2ccc(OC(=O)C4CCCC4)cc2)C3=O)cc1.O=C(Oc1cc2c3c(cccc3c1)C(=O)N(c1ccc(OC(=O)C3CCCC3)cc1)C2=O)c1ccc([N+](=O)[O-])cc1.O=C(Oc1ccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1)C1CCCC1.O=C(Oc1ccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1)C1CCCC1.O=C(Oc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)C1CCCC1.[Fe].[Fe].[Fe]
InChIInChI=1S/C35H32N2O6.C31H22N2O8.C27H25NO5.2C24H18N2O6.C24H19NO4.3Fe/c1-3-36(4-2)25-14-12-23(13-15-25)35(41)43-28-20-24-10-7-11-29-31(24)30(21-28)33(39)37(32(29)38)26-16-18-27(19-17-26)42-34(40)22-8-5-6-9-22;34-28-25-7-3-6-20-16-24(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;1-16(2)32-21-14-18-8-5-9-22-24(18)23(15-21)26(30)28(25(22)29)19-10-12-20(13-11-19)33-27(31)17-6-3-4-7-17;2*27-22-19-7-3-6-15-12-17(26(30)31)13-20(21(15)19)23(28)25(22)16-8-10-18(11-9-16)32-24(29)14-4-1-2-5-14;26-22-19-9-3-7-15-8-4-10-20(21(15)19)23(27)25(22)17-11-13-18(14-12-17)29-24(28)16-5-1-2-6-16;;;/h7,10-22H,3-6,8-9H2,1-2H3;3,6-18H,1-2,4-5H2;5,8-17H,3-4,6-7H2,1-2H3;2*3,6-14H,1-2,4-5H2;3-4,7-14,16H,1-2,5-6H2;;;
InChIKeyGOUOLBOFENLJTF-UHFFFAOYSA-N
MW2984.46 g/mol
LogP32.20
Rot. Bonds30

About [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)

[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) (PubChem CID 162281817) has the molecular formula C165H134Fe3N10O35 and a molecular weight of 2984.46 g/mol. Its IUPAC name is [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).

Molecular Properties

Compound Name[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)
PubChem CID162281817
Molecular FormulaC165H134Fe3N10O35
Molecular Weight2984.46 g/mol
Exact Mass2982.71
IUPAC Name[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)
SMILESCC(C)Oc1cc2c3c(cccc3c1)C(=O)N(c1ccc(OC(=O)C3CCCC3)cc1)C2=O.CCN(CC)c1ccc(C(=O)Oc2cc3c4c(cccc4c2)C(=O)N(c2ccc(OC(=O)C4CCCC4)cc2)C3=O)cc1.O=C(Oc1cc2c3c(cccc3c1)C(=O)N(c1ccc(OC(=O)C3CCCC3)cc1)C2=O)c1ccc([N+](=O)[O-])cc1.O=C(Oc1ccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1)C1CCCC1.O=C(Oc1ccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1)C1CCCC1.O=C(Oc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)C1CCCC1.[Fe].[Fe].[Fe]
InChIInChI=1S/C35H32N2O6.C31H22N2O8.C27H25NO5.2C24H18N2O6.C24H19NO4.3Fe/c1-3-36(4-2)25-14-12-23(13-15-25)35(41)43-28-20-24-10-7-11-29-31(24)30(21-28)33(39)37(32(29)38)26-16-18-27(19-17-26)42-34(40)22-8-5-6-9-22;34-28-25-7-3-6-20-16-24(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;1-16(2)32-21-14-18-8-5-9-22-24(18)23(15-21)26(30)28(25(22)29)19-10-12-20(13-11-19)33-27(31)17-6-3-4-7-17;2*27-22-19-7-3-6-15-12-17(26(30)31)13-20(21(15)19)23(28)25(22)16-8-10-18(11-9-16)32-24(29)14-4-1-2-5-14;26-22-19-9-3-7-15-8-4-10-20(21(15)19)23(27)25(22)17-11-13-18(14-12-17)29-24(28)16-5-1-2-6-16;;;/h7,10-22H,3-6,8-9H2,1-2H3;3,6-18H,1-2,4-5H2;5,8-17H,3-4,6-7H2,1-2H3;2*3,6-14H,1-2,4-5H2;3-4,7-14,16H,1-2,5-6H2;;;
InChIKeyGOUOLBOFENLJTF-UHFFFAOYSA-N
XLogP32.20
TPSA576.57 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds30
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002984.46
LogP ≤ 532.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze [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) with MolForge

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Related Compounds

[2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate
CID 59005428
[2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate
CID 59005525
[2-[4-(cyclopenta-1,3-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate
CID 89262684
[2-[4-(cyclopenta-1,4-diene-1-carbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] benzoate
CID 89262730
(4-nitrophenyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2291942
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
CID 4668019
(4-nitrophenyl) 4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124724654
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 130471856
[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate
CID 59005607
(4-nitrophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2292627
(4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 626418

Frequently Asked Questions

What is the IUPAC name of [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)?
The IUPAC name of [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) is [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).
What is the SMILES notation for [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)?
The canonical SMILES for [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) is CC(C)Oc1cc2c3c(cccc3c1)C(=O)N(c1ccc(OC(=O)C3CCCC3)cc1)C2=O.CCN(CC)c1ccc(C(=O)Oc2cc3c4c(cccc4c2)C(=O)N(c2ccc(OC(=O)C4CCCC4)cc2)C3=O)cc1.O=C(Oc1cc2c3c(cccc3c1)C(=O)N(c1ccc(OC(=O)C3CCCC3)cc1)C2=O)c1ccc([N+](=O)[O-])cc1.O=C(Oc1ccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1)C1CCCC1.O=C(Oc1ccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1)C1CCCC1.O=C(Oc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)C1CCCC1.[Fe].[Fe].[Fe].
What is the InChIKey of [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)?
The InChIKey is GOUOLBOFENLJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O6.C31H22N2O8.C27H25NO5.2C24H18N2O6.C24H19NO4.3Fe/c1-3-36(4-2)25-14-12-23(13-15-25)35(41)43-28-20-24-10-7-11-29-31(24)30(21-28)33(39)37(32(29)38)26-16-18-27(19-17-26)42-34(40)22-8-5-6-9-22;34-28-25-7-3-6-20-16-24(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;1-16(2)32-21-14-18-8-5-9-22-24(18)23(15-21)26(30)28(25(22)29)19-10-12-20(13-11-19)33-27(31)17-6-3-4-7-17;2*27-22-19-7-3-6-15-12-17(26(30)31)13-20(21(15)19)23(28)25(22)16-8-10-18(11-9-16)32-24(29)14-4-1-2-5-14;26-22-19-9-3-7-15-8-4-10-20(21(15)19)23(27)25(22)17-11-13-18(14-12-17)29-24(28)16-5-1-2-6-16;;;/h7,10-22H,3-6,8-9H2,1-2H3;3,6-18H,1-2,4-5H2;5,8-17H,3-4,6-7H2,1-2H3;2*3,6-14H,1-2,4-5H2;3-4,7-14,16H,1-2,5-6H2;;;.
What are the key properties of [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)?
[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) has a molecular weight of 2984.46 g/mol, XLogP of 32.20, 30 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [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) is sourced from PubChem (CID 162281817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).