[3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate

C28H16Cl2N2O7 — CID 126177894

About [3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate

[3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 126177894) has the molecular formula C28H16Cl2N2O7 and a molecular weight of 563.35 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

• Compound Name: [3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
• PubChem CID: 126177894
• Molecular Formula: C28H16Cl2N2O7
• Molecular Weight: 563.35 g/mol
• Exact Mass: 562.03
• IUPAC Name: [3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
• SMILES: O=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
• InChI: InChI=1S/C28H16Cl2N2O7/c29-24-13-22-23(14-25(24)30)27(34)31(26(22)33)18-6-4-17(5-7-18)28(35)38-15-16-2-1-3-21(12-16)39-20-10-8-19(9-11-20)32(36)37/h1-14H,15H2
• InChIKey: BBLSBSOOVBWWSE-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 116.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.35
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?

The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate (CID 126177894) is [3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate.

What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?

The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate is O=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1.

What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?

The InChIKey is BBLSBSOOVBWWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl2N2O7/c29-24-13-22-23(14-25(24)30)27(34)31(26(22)33)18-6-4-17(5-7-18)28(35)38-15-16-2-1-3-21(12-16)39-20-10-8-19(9-11-20)32(36)37/h1-14H,15H2.

What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?

[3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 563.35 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 126177894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).