[4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate

C30H19NO5 — CID 89262729

IUPAC[4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate
SMILESO=C(Oc1ccc(N2C(=O)c3cccc4cc(Oc5ccccc5)cc(c34)C2=O)cc1)C1=CC=CC1
InChIInChI=1S/C30H19NO5/c32-28-25-12-6-9-20-17-24(35-22-10-2-1-3-11-22)18-26(27(20)25)29(33)31(28)21-13-15-23(16-14-21)36-30(34)19-7-4-5-8-19/h1-7,9-18H,8H2
InChIKeyDCCDYVRBTFCXAH-UHFFFAOYSA-N
MW473.48 g/mol
LogP6.22
Rot. Bonds5

About [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate

[4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate (PubChem CID 89262729) has the molecular formula C30H19NO5 and a molecular weight of 473.48 g/mol. Its IUPAC name is [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate
PubChem CID89262729
Molecular FormulaC30H19NO5
Molecular Weight473.48 g/mol
Exact Mass473.13
IUPAC Name[4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate
SMILESO=C(Oc1ccc(N2C(=O)c3cccc4cc(Oc5ccccc5)cc(c34)C2=O)cc1)C1=CC=CC1
InChIInChI=1S/C30H19NO5/c32-28-25-12-6-9-20-17-24(35-22-10-2-1-3-11-22)18-26(27(20)25)29(33)31(28)21-13-15-23(16-14-21)36-30(34)19-7-4-5-8-19/h1-7,9-18H,8H2
InChIKeyDCCDYVRBTFCXAH-UHFFFAOYSA-N
XLogP6.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 56.22
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'}

Analyze [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate with MolForge

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Related Compounds

[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
2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 765459
7,18-bis(4-phenoxyphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 102222084
[2-[4-(cyclopentanecarbonyloxy)phenyl]-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-nitrobenzoate
CID 59005428
[4-(1,3-dioxoisoindol-2-yl)phenyl] 2-oxochromene-3-carboxylate
CID 19189304
[2-(4-cyclopentylphenyl)-1,3-dioxobenzo[de]isoquinolin-5-yl] 4-(diethylamino)benzoate
CID 59005525
2-(3-phenoxyphenyl)isoindole-1,3-dione
CID 3091542
[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] (E)-3-cyclopentylprop-2-enoate
CID 59005607
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3,4,5-triethoxybenzoate
CID 19181569
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
[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

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate (CID 89262729) is [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate is O=C(Oc1ccc(N2C(=O)c3cccc4cc(Oc5ccccc5)cc(c34)C2=O)cc1)C1=CC=CC1.
What is the InChIKey of [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate?
The InChIKey is DCCDYVRBTFCXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19NO5/c32-28-25-12-6-9-20-17-24(35-22-10-2-1-3-11-22)18-26(27(20)25)29(33)31(28)21-13-15-23(16-14-21)36-30(34)19-7-4-5-8-19/h1-7,9-18H,8H2.
What are the key properties of [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate?
[4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate has a molecular weight of 473.48 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxo-5-phenoxybenzo[de]isoquinolin-2-yl)phenyl] cyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 89262729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).