diphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate

C32H25NO8 — CID 1216817

IUPACdiphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate
SMILESO=C(COC(=O)c1cc(C(=O)OCC(=O)c2ccccc2)cc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)c1ccccc1
InChIInChI=1S/C32H25NO8/c34-27(20-9-3-1-4-10-20)18-40-31(38)22-15-23(32(39)41-19-28(35)21-11-5-2-6-12-21)17-24(16-22)33-29(36)25-13-7-8-14-26(25)30(33)37/h1-12,15-17,25-26H,13-14,18-19H2/t25-,26+
InChIKeyMZWZHMQKPYLPHY-WMPKNSHKSA-N
MW551.55 g/mol
LogP4.22
Rot. Bonds9

About diphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate

diphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate (PubChem CID 1216817) has the molecular formula C32H25NO8 and a molecular weight of 551.55 g/mol. Its IUPAC name is diphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate
PubChem CID1216817
Molecular FormulaC32H25NO8
Molecular Weight551.55 g/mol
Exact Mass551.16
IUPAC Namediphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate
SMILESO=C(COC(=O)c1cc(C(=O)OCC(=O)c2ccccc2)cc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)c1ccccc1
InChIInChI=1S/C32H25NO8/c34-27(20-9-3-1-4-10-20)18-40-31(38)22-15-23(32(39)41-19-28(35)21-11-5-2-6-12-21)17-24(16-22)33-29(36)25-13-7-8-14-26(25)30(33)37/h1-12,15-17,25-26H,13-14,18-19H2/t25-,26+
InChIKeyMZWZHMQKPYLPHY-WMPKNSHKSA-N
XLogP4.22
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.55
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216645
[2-(3-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7275484
(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7275827
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1213834
phenacyl 3-[(3aR,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98164798
phenacyl 3-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 6567336
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1109384
[2-(3-nitrophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1142560
[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11894288
phenacyl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98134336
phenacyl 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
CID 98169250
phenacyl 6-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4518000

Frequently Asked Questions

What is the IUPAC name of diphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate?
The IUPAC name of diphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate (CID 1216817) is diphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for diphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for diphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate is O=C(COC(=O)c1cc(C(=O)OCC(=O)c2ccccc2)cc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)c1ccccc1.
What is the InChIKey of diphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate?
The InChIKey is MZWZHMQKPYLPHY-WMPKNSHKSA-N. The full InChI is InChI=1S/C32H25NO8/c34-27(20-9-3-1-4-10-20)18-40-31(38)22-15-23(32(39)41-19-28(35)21-11-5-2-6-12-21)17-24(16-22)33-29(36)25-13-7-8-14-26(25)30(33)37/h1-12,15-17,25-26H,13-14,18-19H2/t25-,26+.
What are the key properties of diphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate?
diphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 551.55 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 1216817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).