[4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C28H23ClN2O7 — CID 98105226

About [4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

[4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 98105226) has the molecular formula C28H23ClN2O7 and a molecular weight of 534.95 g/mol. Its IUPAC name is [4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: [4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• PubChem CID: 98105226
• Molecular Formula: C28H23ClN2O7
• Molecular Weight: 534.95 g/mol
• Exact Mass: 534.12
• IUPAC Name: [4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• SMILES: O=C(OCc1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1
• InChI: InChI=1S/C28H23ClN2O7/c29-23-9-4-10-24(31(35)36)25(23)38-20-13-11-17(12-14-20)16-37-28(34)18-5-3-6-19(15-18)30-26(32)21-7-1-2-8-22(21)27(30)33/h3-6,9-15,21-22H,1-2,7-8,16H2/t21-,22-/m1/s1
• InChIKey: LFIIYFNPEOPSCZ-FGZHOGPDSA-N
• XLogP: 6.08
• TPSA: 116.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.95
LogP ≤ 5	6.08
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 [4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The IUPAC name of [4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 98105226) is [4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

What is the SMILES notation for [4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The canonical SMILES for [4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is O=C(OCc1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1.

What is the InChIKey of [4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The InChIKey is LFIIYFNPEOPSCZ-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H23ClN2O7/c29-23-9-4-10-24(31(35)36)25(23)38-20-13-11-17(12-14-20)16-37-28(34)18-5-3-6-19(15-18)30-26(32)21-7-1-2-8-22(21)27(30)33/h3-6,9-15,21-22H,1-2,7-8,16H2/t21-,22-/m1/s1.

What are the key properties of [4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

[4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 534.95 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 98105226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).