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

C32H30N2O4 — CID 156857071

IUPACtert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate
SMILESCC(C)(C)OC(=O)CCCN1C(=O)c2cccc3c(N(c4ccccc4)c4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C32H30N2O4/c1-32(2,3)38-28(35)18-11-21-33-30(36)25-17-10-16-24-27(20-19-26(29(24)25)31(33)37)34(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-10,12-17,19-20H,11,18,21H2,1-3H3
InChIKeyKKGWVANYDRHLMD-UHFFFAOYSA-N
MW506.60 g/mol
LogP7.03
Rot. Bonds7

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

tert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate (PubChem CID 156857071) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is tert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate
PubChem CID156857071
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Nametert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate
SMILESCC(C)(C)OC(=O)CCCN1C(=O)c2cccc3c(N(c4ccccc4)c4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C32H30N2O4/c1-32(2,3)38-28(35)18-11-21-33-30(36)25-17-10-16-24-27(20-19-26(29(24)25)31(33)37)34(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-10,12-17,19-20H,11,18,21H2,1-3H3
InChIKeyKKGWVANYDRHLMD-UHFFFAOYSA-N
XLogP7.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexyl]-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione
CID 102404329
tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
CID 139517006
4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 102004284
2-naphthalen-1-yl-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione
CID 102164301
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808
4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid
CID 59398495
2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione
CID 102398867
6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione
CID 142469191
N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide
CID 132523078
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
2-butyl-6-[tert-butyl(diphenyl)silyl]oxybenzo[de]isoquinoline-1,3-dione
CID 102219022

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate?
The IUPAC name of tert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate (CID 156857071) is tert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate?
The canonical SMILES for tert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate is CC(C)(C)OC(=O)CCCN1C(=O)c2cccc3c(N(c4ccccc4)c4ccccc4)ccc(c23)C1=O.
What is the InChIKey of tert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate?
The InChIKey is KKGWVANYDRHLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4/c1-32(2,3)38-28(35)18-11-21-33-30(36)25-17-10-16-24-27(20-19-26(29(24)25)31(33)37)34(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-10,12-17,19-20H,11,18,21H2,1-3H3.
What are the key properties of tert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate?
tert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate has a molecular weight of 506.60 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate is sourced from PubChem (CID 156857071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).