zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione

C22H21NO3Zn — CID 158477036

IUPACzinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione
SMILESCc1cc2c3c(cccc3c1)C(=O)N(OCc1ccccc1)C2=O.[CH3-].[CH3-].[Zn+2]
InChIInChI=1S/C20H15NO3.2CH3.Zn/c1-13-10-15-8-5-9-16-18(15)17(11-13)20(23)21(19(16)22)24-12-14-6-3-2-4-7-14;;;/h2-11H,12H2,1H3;2*1H3;/q;2*-1;+2
InChIKeyZLSSOAUSJUNWLS-UHFFFAOYSA-N
MW412.80 g/mol
LogP4.77
Rot. Bonds3

About zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione

zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 158477036) has the molecular formula C22H21NO3Zn and a molecular weight of 412.80 g/mol. Its IUPAC name is zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Namezinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione
PubChem CID158477036
Molecular FormulaC22H21NO3Zn
Molecular Weight412.80 g/mol
Exact Mass411.08
IUPAC Namezinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione
SMILESCc1cc2c3c(cccc3c1)C(=O)N(OCc1ccccc1)C2=O.[CH3-].[CH3-].[Zn+2]
InChIInChI=1S/C20H15NO3.2CH3.Zn/c1-13-10-15-8-5-9-16-18(15)17(11-13)20(23)21(19(16)22)24-12-14-6-3-2-4-7-14;;;/h2-11H,12H2,1H3;2*1H3;/q;2*-1;+2
InChIKeyZLSSOAUSJUNWLS-UHFFFAOYSA-N
XLogP4.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate
CID 22624060
2-[[4-[(4-methylphenyl)methoxy]phenyl]methoxy]isoindole-1,3-dione
CID 21138805
2-propoxybenzo[de]isoquinoline-1,3-dione
CID 20686261
5-methoxy-6-(4-methylpiperazin-1-yl)-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione
CID 22623958
2-[[4-(chloromethyl)phenyl]methoxy]isoindole-1,3-dione
CID 23315738
2-(2-chloroethoxy)benzo[de]isoquinoline-1,3-dione
CID 22909408
3,4-bis(4-methoxyphenyl)-1-phenylmethoxypyrrole-2,5-dione
CID 141397576
2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid
CID 58776636
2-[(2-methyl-3-phenylphenyl)methoxy]isoindole-1,3-dione
CID 134107407
2-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]isoindole-1,3-dione
CID 101060892
5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
CID 145155615
(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 138457047

Frequently Asked Questions

What is the IUPAC name of zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione (CID 158477036) is zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione is Cc1cc2c3c(cccc3c1)C(=O)N(OCc1ccccc1)C2=O.[CH3-].[CH3-].[Zn+2].
What is the InChIKey of zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is ZLSSOAUSJUNWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3.2CH3.Zn/c1-13-10-15-8-5-9-16-18(15)17(11-13)20(23)21(19(16)22)24-12-14-6-3-2-4-7-14;;;/h2-11H,12H2,1H3;2*1H3;/q;2*-1;+2.
What are the key properties of zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?
zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 412.80 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 158477036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).