[4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate

C30H22N2O5 — CID 89397450

IUPAC[4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate
SMILESCOc1ccc(N2C(=O)c3ccccc3C23c2ccccc2C(=O)N3c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C30H22N2O5/c1-19(33)37-23-17-13-21(14-18-23)32-29(35)25-8-4-6-10-27(25)30(32)26-9-5-3-7-24(26)28(34)31(30)20-11-15-22(36-2)16-12-20/h3-18H,1-2H3
InChIKeyQABHJNRGBZDBQV-UHFFFAOYSA-N
MW490.52 g/mol
LogP5.14
Rot. Bonds4

About [4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate

[4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate (PubChem CID 89397450) has the molecular formula C30H22N2O5 and a molecular weight of 490.52 g/mol. Its IUPAC name is [4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate
PubChem CID89397450
Molecular FormulaC30H22N2O5
Molecular Weight490.52 g/mol
Exact Mass490.15
IUPAC Name[4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate
SMILESCOc1ccc(N2C(=O)c3ccccc3C23c2ccccc2C(=O)N3c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C30H22N2O5/c1-19(33)37-23-17-13-21(14-18-23)32-29(35)25-8-4-6-10-27(25)30(32)26-9-5-3-7-24(26)28(34)31(30)20-11-15-22(36-2)16-12-20/h3-18H,1-2H3
InChIKeyQABHJNRGBZDBQV-UHFFFAOYSA-N
XLogP5.14
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate 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

[4-[2-[4-[1-[4-[1-(4-methoxyphenyl)-3-oxo-2-phenylisoindol-1-yl]phenoxy]-2-oxoethoxy]phenyl]propan-2-yl]phenyl] acetate
CID 163639003
(3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one
CID 41022145
[4-[9-(4-benzoyloxyphenyl)fluoren-9-yl]phenyl] 4-[9-(4-acetylphenyl)fluoren-9-yl]benzoate;[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] acetate
CID 91347944
[4-[13-(4-acetyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] acetate
CID 4064457
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
1'-(furan-3-carbonyl)-3-(4-methoxyphenyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one
CID 112844314
[6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044867
10b-(4-methoxyphenyl)-1-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one
CID 21398454
1,1,2,2-tetramethyl-2'-phenylspiro[cyclopropane-3,3'-isoindole]-1'-one
CID 144897023
methane;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate
CID 157158688
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate?
The IUPAC name of [4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate (CID 89397450) is [4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate?
The canonical SMILES for [4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate is COc1ccc(N2C(=O)c3ccccc3C23c2ccccc2C(=O)N3c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate?
The InChIKey is QABHJNRGBZDBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O5/c1-19(33)37-23-17-13-21(14-18-23)32-29(35)25-8-4-6-10-27(25)30(32)26-9-5-3-7-24(26)28(34)31(30)20-11-15-22(36-2)16-12-20/h3-18H,1-2H3.
What are the key properties of [4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate?
[4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate has a molecular weight of 490.52 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate is sourced from PubChem (CID 89397450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).