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

C25H18Cl2N2O5 — CID 51575967

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

methyl 4-[(3S,3aR,6aS)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate (PubChem CID 51575967) has the molecular formula C25H18Cl2N2O5 and a molecular weight of 497.33 g/mol. Its IUPAC name is methyl 4-[(3S,3aR,6aS)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3S,3aR,6aS)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
• PubChem CID: 51575967
• Molecular Formula: C25H18Cl2N2O5
• Molecular Weight: 497.33 g/mol
• Exact Mass: 496.06
• IUPAC Name: methyl 4-[(3S,3aR,6aS)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1
• InChI: InChI=1S/C25H18Cl2N2O5/c1-33-25(32)15-9-7-14(8-10-15)21-20-22(34-29(21)16-5-3-2-4-6-16)24(31)28(23(20)30)17-11-12-18(26)19(27)13-17/h2-13,20-22H,1H3/t20-,21-,22+/m1/s1
• InChIKey: LAPBPRQUNKXYNB-VSKRKVRLSA-N
• XLogP: 4.83
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.33
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(3S,3aR,6aS)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate (CID 51575967) is methyl 4-[(3S,3aR,6aS)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate.

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

The canonical SMILES for methyl 4-[(3S,3aR,6aS)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate is COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1.

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

The InChIKey is LAPBPRQUNKXYNB-VSKRKVRLSA-N. The full InChI is InChI=1S/C25H18Cl2N2O5/c1-33-25(32)15-9-7-14(8-10-15)21-20-22(34-29(21)16-5-3-2-4-6-16)24(31)28(23(20)30)17-11-12-18(26)19(27)13-17/h2-13,20-22H,1H3/t20-,21-,22+/m1/s1.

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

methyl 4-[(3S,3aR,6aS)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate has a molecular weight of 497.33 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3S,3aR,6aS)-5-(3,4-dichlorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]benzoate is sourced from PubChem (CID 51575967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).