(2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate

C36H42N2O5 — CID 101080415

About (2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate

(2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate (PubChem CID 101080415) has the molecular formula C36H42N2O5 and a molecular weight of 582.74 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate.

Molecular Properties

• Compound Name: (2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
• PubChem CID: 101080415
• Molecular Formula: C36H42N2O5
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.31
• IUPAC Name: (2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
• SMILES: Cc1cc(C(C)(C)C)c(OC(=O)CCN2c3ccccc3C(C)(C)C23C=Cc2cc([N+](=O)[O-])ccc2O3)c(C(C)(C)C)c1
• InChI: InChI=1S/C36H42N2O5/c1-23-20-27(33(2,3)4)32(28(21-23)34(5,6)7)42-31(39)17-19-37-29-13-11-10-12-26(29)35(8,9)36(37)18-16-24-22-25(38(40)41)14-15-30(24)43-36/h10-16,18,20-22H,17,19H2,1-9H3
• InChIKey: PYRGIFGWEIVQFP-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 81.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate?

The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate (CID 101080415) is (2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate.

What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate?

The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate is Cc1cc(C(C)(C)C)c(OC(=O)CCN2c3ccccc3C(C)(C)C23C=Cc2cc([N+](=O)[O-])ccc2O3)c(C(C)(C)C)c1.

What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate?

The InChIKey is PYRGIFGWEIVQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O5/c1-23-20-27(33(2,3)4)32(28(21-23)34(5,6)7)42-31(39)17-19-37-29-13-11-10-12-26(29)35(8,9)36(37)18-16-24-22-25(38(40)41)14-15-30(24)43-36/h10-16,18,20-22H,17,19H2,1-9H3.

What are the key properties of (2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate?

(2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate has a molecular weight of 582.74 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-ditert-butyl-4-methylphenyl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate is sourced from PubChem (CID 101080415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).