[1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate

C34H37NO4 — CID 58083155

About [1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate

[1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate (PubChem CID 58083155) has the molecular formula C34H37NO4 and a molecular weight of 523.67 g/mol. Its IUPAC name is [1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate.

Molecular Properties

• Compound Name: [1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate
• PubChem CID: 58083155
• Molecular Formula: C34H37NO4
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.27
• IUPAC Name: [1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate
• SMILES: Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc(C(=O)Oc2ccc3c(c2)CC2(CC2)C3CC#N)c1C
• InChI: InChI=1S/C34H37NO4/c1-21-17-26(38-16-14-33(4,5)37)18-22(2)31(21)27-7-6-8-28(23(27)3)32(36)39-25-9-10-29-24(19-25)20-34(12-13-34)30(29)11-15-35/h6-10,17-19,30,37H,11-14,16,20H2,1-5H3
• InChIKey: PDRMGXBLVKLPQN-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 79.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate?

The IUPAC name of [1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate (CID 58083155) is [1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate.

What is the SMILES notation for [1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate?

The canonical SMILES for [1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate is Cc1cc(OCCC(C)(C)O)cc(C)c1-c1cccc(C(=O)Oc2ccc3c(c2)CC2(CC2)C3CC#N)c1C.

What is the InChIKey of [1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate?

The InChIKey is PDRMGXBLVKLPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO4/c1-21-17-26(38-16-14-33(4,5)37)18-22(2)31(21)27-7-6-8-28(23(27)3)32(36)39-25-9-10-29-24(19-25)20-34(12-13-34)30(29)11-15-35/h6-10,17-19,30,37H,11-14,16,20H2,1-5H3.

What are the key properties of [1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate?

[1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate has a molecular weight of 523.67 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(cyanomethyl)spiro[1,3-dihydroindene-2,1'-cyclopropane]-5-yl] 3-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2-methylbenzoate is sourced from PubChem (CID 58083155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).