2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid

C29H25NO4 — CID 118939053

IUPAC2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid
SMILESCCCCN1C(=O)c2cccc3cccc(c23)C1=O.O=C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H15NO2.C13H10O2/c1-2-3-10-17-15(18)12-8-4-6-11-7-5-9-13(14(11)12)16(17)19;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h4-9H,2-3,10H2,1H3;1-9H,(H,14,15)
InChIKeyOAZMCKZKMYPTHB-UHFFFAOYSA-N
MW451.52 g/mol
LogP6.29
Rot. Bonds5

About 2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid

2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid (PubChem CID 118939053) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid.

Molecular Properties

Compound Name2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid
PubChem CID118939053
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Name2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid
SMILESCCCCN1C(=O)c2cccc3cccc(c23)C1=O.O=C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H15NO2.C13H10O2/c1-2-3-10-17-15(18)12-8-4-6-11-7-5-9-13(14(11)12)16(17)19;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h4-9H,2-3,10H2,1H3;1-9H,(H,14,15)
InChIKeyOAZMCKZKMYPTHB-UHFFFAOYSA-N
XLogP6.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid
CID 58822027
4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid
CID 126001885
2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione
CID 102353229
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
2-dodecyl-4-phenylisoindole-1,3-dione
CID 70429574
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
16-hexyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 12696056
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340
17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione
CID 122227193
3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid
CID 2853140

Frequently Asked Questions

What is the IUPAC name of 2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid?
The IUPAC name of 2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid (CID 118939053) is 2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid.
What is the SMILES notation for 2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid?
The canonical SMILES for 2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid is CCCCN1C(=O)c2cccc3cccc(c23)C1=O.O=C(O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid?
The InChIKey is OAZMCKZKMYPTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2.C13H10O2/c1-2-3-10-17-15(18)12-8-4-6-11-7-5-9-13(14(11)12)16(17)19;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h4-9H,2-3,10H2,1H3;1-9H,(H,14,15).
What are the key properties of 2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid?
2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid has a molecular weight of 451.52 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylbenzo[de]isoquinoline-1,3-dione;4-phenylbenzoic acid is sourced from PubChem (CID 118939053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).