3-(4-chlorophenyl)-3-[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one

C27H23ClN2O5 — CID 51350653

About 3-(4-chlorophenyl)-3-[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one

3-(4-chlorophenyl)-3-[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one (PubChem CID 51350653) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-3-[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
• PubChem CID: 51350653
• Molecular Formula: C27H23ClN2O5
• Molecular Weight: 490.94 g/mol
• Exact Mass: 490.13
• IUPAC Name: 3-(4-chlorophenyl)-3-[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
• SMILES: O=C1c2ccccc2C(O[C@@H]2C=C[C@@H](O)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H23ClN2O5/c28-20-9-7-19(8-10-20)27(35-23-15-13-22(31)14-16-23)25-4-2-1-3-24(25)26(32)29(27)17-18-5-11-21(12-6-18)30(33)34/h1-13,15,22-23,31H,14,16-17H2/t22-,23-,27?/m1/s1
• InChIKey: PUIQNHJMZHDIFX-WVJBAYLNSA-N
• XLogP: 5.20
• TPSA: 92.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.94
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?

The IUPAC name of 3-(4-chlorophenyl)-3-[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one (CID 51350653) is 3-(4-chlorophenyl)-3-[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one.

What is the SMILES notation for 3-(4-chlorophenyl)-3-[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?

The canonical SMILES for 3-(4-chlorophenyl)-3-[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one is O=C1c2ccccc2C(O[C@@H]2C=C[C@@H](O)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 3-(4-chlorophenyl)-3-[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?

The InChIKey is PUIQNHJMZHDIFX-WVJBAYLNSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c28-20-9-7-19(8-10-20)27(35-23-15-13-22(31)14-16-23)25-4-2-1-3-24(25)26(32)29(27)17-18-5-11-21(12-6-18)30(33)34/h1-13,15,22-23,31H,14,16-17H2/t22-,23-,27?/m1/s1.

What are the key properties of 3-(4-chlorophenyl)-3-[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one?

3-(4-chlorophenyl)-3-[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one has a molecular weight of 490.94 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-3-[(1S,4S)-4-hydroxycyclohex-2-en-1-yl]oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 51350653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).