3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-4-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one

C27H25ClN2O5 — CID 44595745

About 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-4-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one

3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-4-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one (PubChem CID 44595745) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-4-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-4-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one
• PubChem CID: 44595745
• Molecular Formula: C27H25ClN2O5
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.15
• IUPAC Name: 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-4-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one
• SMILES: Cc1cccc2c1C(OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O
• InChI: InChI=1S/C27H25ClN2O5/c1-18-3-2-4-23-24(18)27(20-7-9-21(28)10-8-20,35-17-26(16-31)13-14-26)29(25(23)32)15-19-5-11-22(12-6-19)30(33)34/h2-12,31H,13-17H2,1H3
• InChIKey: JRJAXLIKCKAKBZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 92.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	5.20
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-[[1-(hydroxymethyl)cyclopropyl]methoxy]-4-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one?

The IUPAC name of 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-4-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one (CID 44595745) is 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-4-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one.

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

The canonical SMILES for 3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-4-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one is Cc1cccc2c1C(OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O.

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

The InChIKey is JRJAXLIKCKAKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-18-3-2-4-23-24(18)27(20-7-9-21(28)10-8-20,35-17-26(16-31)13-14-26)29(25(23)32)15-19-5-11-22(12-6-19)30(33)34/h2-12,31H,13-17H2,1H3.

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

3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-4-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one has a molecular weight of 492.96 g/mol, XLogP of 5.20, 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-[[1-(hydroxymethyl)cyclopropyl]methoxy]-4-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 44595745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).