(3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one

C32H32ClNO3 — CID 164612546

About (3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one

(3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one (PubChem CID 164612546) has the molecular formula C32H32ClNO3 and a molecular weight of 514.07 g/mol. Its IUPAC name is (3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one.

Molecular Properties

• Compound Name: (3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
• PubChem CID: 164612546
• Molecular Formula: C32H32ClNO3
• Molecular Weight: 514.07 g/mol
• Exact Mass: 513.21
• IUPAC Name: (3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
• SMILES: C#Cc1ccc(CN2C(=O)c3cc(C(C)(C)C)ccc3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C32H32ClNO3/c1-5-22-6-8-23(9-7-22)19-34-29(36)27-18-25(30(2,3)4)12-15-28(27)32(34,24-10-13-26(33)14-11-24)37-21-31(20-35)16-17-31/h1,6-15,18,35H,16-17,19-21H2,2-4H3/t32-/m1/s1
• InChIKey: GNWLUUYEQDVTRJ-JGCGQSQUSA-N
• XLogP: 6.26
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.07
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?

The IUPAC name of (3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one (CID 164612546) is (3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one.

What is the SMILES notation for (3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?

The canonical SMILES for (3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one is C#Cc1ccc(CN2C(=O)c3cc(C(C)(C)C)ccc3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1.

What is the InChIKey of (3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?

The InChIKey is GNWLUUYEQDVTRJ-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H32ClNO3/c1-5-22-6-8-23(9-7-22)19-34-29(36)27-18-25(30(2,3)4)12-15-28(27)32(34,24-10-13-26(33)14-11-24)37-21-31(20-35)16-17-31/h1,6-15,18,35H,16-17,19-21H2,2-4H3/t32-/m1/s1.

What are the key properties of (3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one?

(3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one has a molecular weight of 514.07 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-tert-butyl-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one is sourced from PubChem (CID 164612546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).