[3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate

C29H25NO4 — CID 27790916

IUPAC[3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate
SMILESC[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)C(c4ccccc4)c4ccccc4)c3)C(=O)[C@H]12
InChIInChI=1S/C29H25NO4/c1-19-10-8-17-24-25(19)28(32)30(27(24)31)22-15-9-16-23(18-22)34-29(33)26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-16,18-19,24-26H,17H2,1H3/t19-,24+,25-/m1/s1
InChIKeyKFIDCYBRMCFOOS-BTZRARBUSA-N
MW451.52 g/mol
LogP5.13
Rot. Bonds5

About [3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate

[3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate (PubChem CID 27790916) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is [3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate.

Molecular Properties

Compound Name[3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate
PubChem CID27790916
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Name[3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate
SMILESC[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)C(c4ccccc4)c4ccccc4)c3)C(=O)[C@H]12
InChIInChI=1S/C29H25NO4/c1-19-10-8-17-24-25(19)28(32)30(27(24)31)22-15-9-16-23(18-22)34-29(33)26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-16,18-19,24-26H,17H2,1H3/t19-,24+,25-/m1/s1
InChIKeyKFIDCYBRMCFOOS-BTZRARBUSA-N
XLogP5.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate?
The IUPAC name of [3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate (CID 27790916) is [3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate.
What is the SMILES notation for [3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate?
The canonical SMILES for [3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate is C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)C(c4ccccc4)c4ccccc4)c3)C(=O)[C@H]12.
What is the InChIKey of [3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate?
The InChIKey is KFIDCYBRMCFOOS-BTZRARBUSA-N. The full InChI is InChI=1S/C29H25NO4/c1-19-10-8-17-24-25(19)28(32)30(27(24)31)22-15-9-16-23(18-22)34-29(33)26(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-16,18-19,24-26H,17H2,1H3/t19-,24+,25-/m1/s1.
What are the key properties of [3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate?
[3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate has a molecular weight of 451.52 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2,2-diphenylacetate is sourced from PubChem (CID 27790916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).