2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene

C47H50N2O6 — CID 157087503

IUPAC2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
SMILESCC(C)(C)N1C(=O)c2ccccc2C1=O.CC(C)(C)c1cccc(N2C(=O)c3ccccc3C2=O)c1.COc1ccc(C(C)(C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H17NO2.C17H20O2.C12H13NO2/c1-18(2,3)12-7-6-8-13(11-12)19-16(20)14-9-4-5-10-15(14)17(19)21;1-17(2,13-5-9-15(18-3)10-6-13)14-7-11-16(19-4)12-8-14;1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(13)15/h4-11H,1-3H3;5-12H,1-4H3;4-7H,1-3H3
InChIKeyAEGMOJPVKWZXTO-UHFFFAOYSA-N
MW738.93 g/mol
LogP9.90
Rot. Bonds5

About 2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene

2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene (PubChem CID 157087503) has the molecular formula C47H50N2O6 and a molecular weight of 738.93 g/mol. Its IUPAC name is 2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
PubChem CID157087503
Molecular FormulaC47H50N2O6
Molecular Weight738.93 g/mol
Exact Mass738.37
IUPAC Name2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
SMILESCC(C)(C)N1C(=O)c2ccccc2C1=O.CC(C)(C)c1cccc(N2C(=O)c3ccccc3C2=O)c1.COc1ccc(C(C)(C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H17NO2.C17H20O2.C12H13NO2/c1-18(2,3)12-7-6-8-13(11-12)19-16(20)14-9-4-5-10-15(14)17(19)21;1-17(2,13-5-9-15(18-3)10-6-13)14-7-11-16(19-4)12-8-14;1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(13)15/h4-11H,1-3H3;5-12H,1-4H3;4-7H,1-3H3
InChIKeyAEGMOJPVKWZXTO-UHFFFAOYSA-N
XLogP9.90
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]isoindole-1,3-dione
CID 3644728
2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 71248055
5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione
CID 131975177
2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione
CID 59031834
2-[3-(6-methoxynaphthalen-2-yl)phenyl]isoindole-1,3-dione
CID 168516695
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 59792087
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
CID 18271497
2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid
CID 58721880
5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione
CID 130316045
2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione
CID 56954690
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 66624353

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
The IUPAC name of 2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene (CID 157087503) is 2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene.
What is the SMILES notation for 2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
The canonical SMILES for 2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene is CC(C)(C)N1C(=O)c2ccccc2C1=O.CC(C)(C)c1cccc(N2C(=O)c3ccccc3C2=O)c1.COc1ccc(C(C)(C)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
The InChIKey is AEGMOJPVKWZXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2.C17H20O2.C12H13NO2/c1-18(2,3)12-7-6-8-13(11-12)19-16(20)14-9-4-5-10-15(14)17(19)21;1-17(2,13-5-9-15(18-3)10-6-13)14-7-11-16(19-4)12-8-14;1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(13)15/h4-11H,1-3H3;5-12H,1-4H3;4-7H,1-3H3.
What are the key properties of 2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene has a molecular weight of 738.93 g/mol, XLogP of 9.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene is sourced from PubChem (CID 157087503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).