[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'}

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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).