3-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C28H25Cl3N2O5 — CID 4872914

About 3-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 4872914) has the molecular formula C28H25Cl3N2O5 and a molecular weight of 575.88 g/mol. Its IUPAC name is 3-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 4872914
• Molecular Formula: C28H25Cl3N2O5
• Molecular Weight: 575.88 g/mol
• Exact Mass: 574.08
• IUPAC Name: 3-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCCOc1ccc(C2C3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C28H25Cl3N2O5/c1-3-4-13-37-22-12-5-16(14-23(22)36-2)25-24-26(38-33(25)18-8-6-17(29)7-9-18)28(35)32(27(24)34)19-10-11-20(30)21(31)15-19/h5-12,14-15,24-26H,3-4,13H2,1-2H3
• InChIKey: VSSSKKMRBGOJKO-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.88
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 4872914) is 3-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for 3-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 3-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCOc1ccc(C2C3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccc(Cl)cc2)cc1OC.

What is the InChIKey of 3-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is VSSSKKMRBGOJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3N2O5/c1-3-4-13-37-22-12-5-16(14-23(22)36-2)25-24-26(38-33(25)18-8-6-17(29)7-9-18)28(35)32(27(24)34)19-10-11-20(30)21(31)15-19/h5-12,14-15,24-26H,3-4,13H2,1-2H3.

What are the key properties of 3-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

3-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 575.88 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-butoxy-3-methoxyphenyl)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 4872914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).