cyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline

C42H44N2O6 — CID 54480135

IUPACcyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline
SMILESCN1C(=O)CC1=O.Cc1cccc(Oc2ccc3c(c2)C2(CC3(C)C)CC(C)(C)c3ccc(Oc4cccc(N)c4)cc32)c1.O=C1CC(=O)C1
InChIInChI=1S/C34H35NO2.C4H5NO2.C4H4O2/c1-22-8-6-10-24(16-22)36-26-12-14-28-30(18-26)34(20-32(28,2)3)21-33(4,5)29-15-13-27(19-31(29)34)37-25-11-7-9-23(35)17-25;1-5-3(6)2-4(5)7;5-3-1-4(6)2-3/h6-19H,20-21,35H2,1-5H3;2H2,1H3;1-2H2
InChIKeyXOKPQOANPOAYAF-UHFFFAOYSA-N
MW672.82 g/mol
LogP8.10
Rot. Bonds4

About cyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline

cyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline (PubChem CID 54480135) has the molecular formula C42H44N2O6 and a molecular weight of 672.82 g/mol. Its IUPAC name is cyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline.

Molecular Properties

Compound Namecyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline
PubChem CID54480135
Molecular FormulaC42H44N2O6
Molecular Weight672.82 g/mol
Exact Mass672.32
IUPAC Namecyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline
SMILESCN1C(=O)CC1=O.Cc1cccc(Oc2ccc3c(c2)C2(CC3(C)C)CC(C)(C)c3ccc(Oc4cccc(N)c4)cc32)c1.O=C1CC(=O)C1
InChIInChI=1S/C34H35NO2.C4H5NO2.C4H4O2/c1-22-8-6-10-24(16-22)36-26-12-14-28-30(18-26)34(20-32(28,2)3)21-33(4,5)29-15-13-27(19-31(29)34)37-25-11-7-9-23(35)17-25;1-5-3(6)2-4(5)7;5-3-1-4(6)2-3/h6-19H,20-21,35H2,1-5H3;2H2,1H3;1-2H2
InChIKeyXOKPQOANPOAYAF-UHFFFAOYSA-N
XLogP8.10
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline?
The IUPAC name of cyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline (CID 54480135) is cyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline.
What is the SMILES notation for cyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline?
The canonical SMILES for cyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline is CN1C(=O)CC1=O.Cc1cccc(Oc2ccc3c(c2)C2(CC3(C)C)CC(C)(C)c3ccc(Oc4cccc(N)c4)cc32)c1.O=C1CC(=O)C1.
What is the InChIKey of cyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline?
The InChIKey is XOKPQOANPOAYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO2.C4H5NO2.C4H4O2/c1-22-8-6-10-24(16-22)36-26-12-14-28-30(18-26)34(20-32(28,2)3)21-33(4,5)29-15-13-27(19-31(29)34)37-25-11-7-9-23(35)17-25;1-5-3(6)2-4(5)7;5-3-1-4(6)2-3/h6-19H,20-21,35H2,1-5H3;2H2,1H3;1-2H2.
What are the key properties of cyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline?
cyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline has a molecular weight of 672.82 g/mol, XLogP of 8.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane-1,3-dione;1-methylazetidine-2,4-dione;3-[[1,1,1',1'-tetramethyl-5-(3-methylphenoxy)-3,3'-spirobi[2H-indene]-5'-yl]oxy]aniline is sourced from PubChem (CID 54480135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).