3-(4-chlorophenyl)-3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one

C29H29ClN2O5 — CID 51350651

About 3-(4-chlorophenyl)-3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one

3-(4-chlorophenyl)-3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one (PubChem CID 51350651) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
• PubChem CID: 51350651
• Molecular Formula: C29H29ClN2O5
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.18
• IUPAC Name: 3-(4-chlorophenyl)-3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
• SMILES: O=C1c2ccccc2C(OC[C@@H]2CCCC[C@@H]2CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H29ClN2O5/c30-24-13-11-23(12-14-24)29(37-19-22-6-2-1-5-21(22)18-33)27-8-4-3-7-26(27)28(34)31(29)17-20-9-15-25(16-10-20)32(35)36/h3-4,7-16,21-22,33H,1-2,5-6,17-19H2/t21-,22+,29?/m1/s1
• InChIKey: APLYKYGEQQYCBX-QQRJRCLASA-N
• XLogP: 5.92
• TPSA: 92.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?

The IUPAC name of 3-(4-chlorophenyl)-3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one (CID 51350651) is 3-(4-chlorophenyl)-3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one.

What is the SMILES notation for 3-(4-chlorophenyl)-3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?

The canonical SMILES for 3-(4-chlorophenyl)-3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one is O=C1c2ccccc2C(OC[C@@H]2CCCC[C@@H]2CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 3-(4-chlorophenyl)-3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?

The InChIKey is APLYKYGEQQYCBX-QQRJRCLASA-N. The full InChI is InChI=1S/C29H29ClN2O5/c30-24-13-11-23(12-14-24)29(37-19-22-6-2-1-5-21(22)18-33)27-8-4-3-7-26(27)28(34)31(29)17-20-9-15-25(16-10-20)32(35)36/h3-4,7-16,21-22,33H,1-2,5-6,17-19H2/t21-,22+,29?/m1/s1.

What are the key properties of 3-(4-chlorophenyl)-3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?

3-(4-chlorophenyl)-3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one has a molecular weight of 521.01 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 51350651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).