potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate

C40H29KN2O4 — CID 166748326

IUPACpotassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate
SMILESO=C([O-])CCCc1ccc(N2C(=O)c3cccc4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc(c34)C2=O)cc1.[K+]
InChIInChI=1S/C40H30N2O4.K/c43-37(44)16-7-9-27-17-21-32(22-18-27)42-39(45)35-15-8-14-34-33(25-26-36(38(34)35)40(42)46)28-19-23-31(24-20-28)41(29-10-3-1-4-11-29)30-12-5-2-6-13-30;/h1-6,8,10-15,17-26H,7,9,16H2,(H,43,44);/q;+1/p-1
InChIKeyAOZHWYYHNXOEAB-UHFFFAOYSA-M
MW640.78 g/mol
LogP4.85
Rot. Bonds9

About potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate

potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate (PubChem CID 166748326) has the molecular formula C40H29KN2O4 and a molecular weight of 640.78 g/mol. Its IUPAC name is potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate.

Molecular Properties

Compound Namepotassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate
PubChem CID166748326
Molecular FormulaC40H29KN2O4
Molecular Weight640.78 g/mol
Exact Mass640.18
IUPAC Namepotassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate
SMILESO=C([O-])CCCc1ccc(N2C(=O)c3cccc4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc(c34)C2=O)cc1.[K+]
InChIInChI=1S/C40H30N2O4.K/c43-37(44)16-7-9-27-17-21-32(22-18-27)42-39(45)35-15-8-14-34-33(25-26-36(38(34)35)40(42)46)28-19-23-31(24-20-28)41(29-10-3-1-4-11-29)30-12-5-2-6-13-30;/h1-6,8,10-15,17-26H,7,9,16H2,(H,43,44);/q;+1/p-1
InChIKeyAOZHWYYHNXOEAB-UHFFFAOYSA-M
XLogP4.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.78
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate with MolForge

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Related Compounds

(3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate
CID 165369593
6-[4-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-N-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]anilino]phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 122229758
2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione
CID 170899501
6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)naphthalen-1-yl]-2-phenylbenzo[de]isoquinoline-1,3-dione;6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 158544126
methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate
CID 156857041
5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid
CID 56676513
3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 17341627
2-phenyl-6-(6-phenylnaphthalen-2-yl)benzo[de]isoquinoline-1,3-dione
CID 137492354
6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 177498733
2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione
CID 177498171
7-methyl-18-[4-(N-phenylanilino)phenyl]-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 153437175
4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile
CID 67819435

Frequently Asked Questions

What is the IUPAC name of potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate?
The IUPAC name of potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate (CID 166748326) is potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate.
What is the SMILES notation for potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate?
The canonical SMILES for potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate is O=C([O-])CCCc1ccc(N2C(=O)c3cccc4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc(c34)C2=O)cc1.[K+].
What is the InChIKey of potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate?
The InChIKey is AOZHWYYHNXOEAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H30N2O4.K/c43-37(44)16-7-9-27-17-21-32(22-18-27)42-39(45)35-15-8-14-34-33(25-26-36(38(34)35)40(42)46)28-19-23-31(24-20-28)41(29-10-3-1-4-11-29)30-12-5-2-6-13-30;/h1-6,8,10-15,17-26H,7,9,16H2,(H,43,44);/q;+1/p-1.
What are the key properties of potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate?
potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate has a molecular weight of 640.78 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate is sourced from PubChem (CID 166748326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).