[4-[(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate

C31H22Cl2N2O6 — CID 100824421

About [4-[(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate

[4-[(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate (PubChem CID 100824421) has the molecular formula C31H22Cl2N2O6 and a molecular weight of 589.43 g/mol. Its IUPAC name is [4-[(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate
• PubChem CID: 100824421
• Molecular Formula: C31H22Cl2N2O6
• Molecular Weight: 589.43 g/mol
• Exact Mass: 588.09
• IUPAC Name: [4-[(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate
• SMILES: COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C31H22Cl2N2O6/c1-39-25-16-19(12-15-24(25)40-31(38)18-8-4-2-5-9-18)27-26-28(41-35(27)20-10-6-3-7-11-20)30(37)34(29(26)36)21-13-14-22(32)23(33)17-21/h2-17,26-28H,1H3/t26-,27+,28+/m0/s1
• InChIKey: DEWWSCGSCXXTIC-UPRLRBBYSA-N
• XLogP: 6.27
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.43
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate?

The IUPAC name of [4-[(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate (CID 100824421) is [4-[(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate.

What is the SMILES notation for [4-[(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate?

The canonical SMILES for [4-[(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate is COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1.

What is the InChIKey of [4-[(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate?

The InChIKey is DEWWSCGSCXXTIC-UPRLRBBYSA-N. The full InChI is InChI=1S/C31H22Cl2N2O6/c1-39-25-16-19(12-15-24(25)40-31(38)18-8-4-2-5-9-18)27-26-28(41-35(27)20-10-6-3-7-11-20)30(37)34(29(26)36)21-13-14-22(32)23(33)17-21/h2-17,26-28H,1H3/t26-,27+,28+/m0/s1.

What are the key properties of [4-[(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate?

[4-[(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate has a molecular weight of 589.43 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S,3aS,6aR)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 100824421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).