[2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate

C34H32N2O4 — CID 59005525

IUPAC[2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)Oc2cc3c4c(cccc4c2)C(=O)N(c2ccc(C4CCCC4)cc2)C3=O)cc1
InChIInChI=1S/C34H32N2O4/c1-3-35(4-2)26-16-14-24(15-17-26)34(39)40-28-20-25-10-7-11-29-31(25)30(21-28)33(38)36(32(29)37)27-18-12-23(13-19-27)22-8-5-6-9-22/h7,10-22H,3-6,8-9H2,1-2H3
InChIKeySGMUQHMOOJVTAD-UHFFFAOYSA-N
MW532.64 g/mol
LogP7.36
Rot. Bonds7

About [2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate

[2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate (PubChem CID 59005525) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is [2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate
PubChem CID59005525
Molecular FormulaC34H32N2O4
Molecular Weight532.64 g/mol
Exact Mass532.24
IUPAC Name[2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)Oc2cc3c4c(cccc4c2)C(=O)N(c2ccc(C4CCCC4)cc2)C3=O)cc1
InChIInChI=1S/C34H32N2O4/c1-3-35(4-2)26-16-14-24(15-17-26)34(39)40-28-20-25-10-7-11-29-31(25)30(21-28)33(38)36(32(29)37)27-18-12-23(13-19-27)22-8-5-6-9-22/h7,10-22H,3-6,8-9H2,1-2H3
InChIKeySGMUQHMOOJVTAD-UHFFFAOYSA-N
XLogP7.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate
CID 59005428
[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
6,13-bis(4-cyclopentylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 58934403
[4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate
CID 89262729
[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate
CID 59005607
[4-(diethylamino)phenyl] benzoate
CID 67071301
(2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 16569952
(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307
6-(4-cyclopentylphenyl)-13-(3-pyridin-2-yloxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59005379
[2-(4-chlorophenyl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 1341941

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate?
The IUPAC name of [2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate (CID 59005525) is [2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate.
What is the SMILES notation for [2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate?
The canonical SMILES for [2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)Oc2cc3c4c(cccc4c2)C(=O)N(c2ccc(C4CCCC4)cc2)C3=O)cc1.
What is the InChIKey of [2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate?
The InChIKey is SGMUQHMOOJVTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O4/c1-3-35(4-2)26-16-14-24(15-17-26)34(39)40-28-20-25-10-7-11-29-31(25)30(21-28)33(38)36(32(29)37)27-18-12-23(13-19-27)22-8-5-6-9-22/h7,10-22H,3-6,8-9H2,1-2H3.
What are the key properties of [2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate?
[2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate has a molecular weight of 532.64 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate is sourced from PubChem (CID 59005525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).