1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]

C26H22F2N2O4 — CID 59184961

About 1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]

1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 59184961) has the molecular formula C26H22F2N2O4 and a molecular weight of 464.47 g/mol. Its IUPAC name is 1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

• Compound Name: 1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
• PubChem CID: 59184961
• Molecular Formula: C26H22F2N2O4
• Molecular Weight: 464.47 g/mol
• Exact Mass: 464.15
• IUPAC Name: 1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
• SMILES: COc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(F)cc2F)c2ccccc2C1(C)C
• InChI: InChI=1S/C26H22F2N2O4/c1-25(2)20-6-4-5-7-22(20)29(15-17-8-9-18(27)13-21(17)28)26(25)11-10-16-12-19(30(31)32)14-23(33-3)24(16)34-26/h4-14H,15H2,1-3H3
• InChIKey: JCKRSZQLTKQRRG-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 64.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.47
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
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 1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?

The IUPAC name of 1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 59184961) is 1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].

What is the SMILES notation for 1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?

The canonical SMILES for 1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is COc1cc([N+](=O)[O-])cc2c1OC1(C=C2)N(Cc2ccc(F)cc2F)c2ccccc2C1(C)C.

What is the InChIKey of 1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?

The InChIKey is JCKRSZQLTKQRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O4/c1-25(2)20-6-4-5-7-22(20)29(15-17-8-9-18(27)13-21(17)28)26(25)11-10-16-12-19(30(31)32)14-23(33-3)24(16)34-26/h4-14H,15H2,1-3H3.

What are the key properties of 1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?

1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 464.47 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(2,4-difluorophenyl)methyl]-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 59184961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).