methyl 6,6,6'-trimethyl-4-oxo-6'-(trichloromethyl)spiro[5,7-dihydro-3H-1-benzofuran-2,3'-cyclohexa-1,4-diene]-3-carboxylate

C19H21Cl3O4 — CID 11037187

About methyl 6,6,6'-trimethyl-4-oxo-6'-(trichloromethyl)spiro[5,7-dihydro-3H-1-benzofuran-2,3'-cyclohexa-1,4-diene]-3-carboxylate

methyl 6,6,6'-trimethyl-4-oxo-6'-(trichloromethyl)spiro[5,7-dihydro-3H-1-benzofuran-2,3'-cyclohexa-1,4-diene]-3-carboxylate (PubChem CID 11037187) has the molecular formula C19H21Cl3O4 and a molecular weight of 419.73 g/mol. Its IUPAC name is methyl 6,6,6'-trimethyl-4-oxo-6'-(trichloromethyl)spiro[5,7-dihydro-3H-1-benzofuran-2,3'-cyclohexa-1,4-diene]-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6,6,6'-trimethyl-4-oxo-6'-(trichloromethyl)spiro[5,7-dihydro-3H-1-benzofuran-2,3'-cyclohexa-1,4-diene]-3-carboxylate
• PubChem CID: 11037187
• Molecular Formula: C19H21Cl3O4
• Molecular Weight: 419.73 g/mol
• Exact Mass: 418.05
• IUPAC Name: methyl 6,6,6'-trimethyl-4-oxo-6'-(trichloromethyl)spiro[5,7-dihydro-3H-1-benzofuran-2,3'-cyclohexa-1,4-diene]-3-carboxylate
• SMILES: COC(=O)C1C2=C(CC(C)(C)CC2=O)OC12C=CC(C)(C(Cl)(Cl)Cl)C=C2
• InChI: InChI=1S/C19H21Cl3O4/c1-16(2)9-11(23)13-12(10-16)26-18(14(13)15(24)25-4)7-5-17(3,6-8-18)19(20,21)22/h5-8,14H,9-10H2,1-4H3
• InChIKey: BAXKNFJFPRJGMJ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.73
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6,6,6'-trimethyl-4-oxo-6'-(trichloromethyl)spiro[5,7-dihydro-3H-1-benzofuran-2,3'-cyclohexa-1,4-diene]-3-carboxylate?

The IUPAC name of methyl 6,6,6'-trimethyl-4-oxo-6'-(trichloromethyl)spiro[5,7-dihydro-3H-1-benzofuran-2,3'-cyclohexa-1,4-diene]-3-carboxylate (CID 11037187) is methyl 6,6,6'-trimethyl-4-oxo-6'-(trichloromethyl)spiro[5,7-dihydro-3H-1-benzofuran-2,3'-cyclohexa-1,4-diene]-3-carboxylate.

What is the SMILES notation for methyl 6,6,6'-trimethyl-4-oxo-6'-(trichloromethyl)spiro[5,7-dihydro-3H-1-benzofuran-2,3'-cyclohexa-1,4-diene]-3-carboxylate?

The canonical SMILES for methyl 6,6,6'-trimethyl-4-oxo-6'-(trichloromethyl)spiro[5,7-dihydro-3H-1-benzofuran-2,3'-cyclohexa-1,4-diene]-3-carboxylate is COC(=O)C1C2=C(CC(C)(C)CC2=O)OC12C=CC(C)(C(Cl)(Cl)Cl)C=C2.

What is the InChIKey of methyl 6,6,6'-trimethyl-4-oxo-6'-(trichloromethyl)spiro[5,7-dihydro-3H-1-benzofuran-2,3'-cyclohexa-1,4-diene]-3-carboxylate?

The InChIKey is BAXKNFJFPRJGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl3O4/c1-16(2)9-11(23)13-12(10-16)26-18(14(13)15(24)25-4)7-5-17(3,6-8-18)19(20,21)22/h5-8,14H,9-10H2,1-4H3.

What are the key properties of methyl 6,6,6'-trimethyl-4-oxo-6'-(trichloromethyl)spiro[5,7-dihydro-3H-1-benzofuran-2,3'-cyclohexa-1,4-diene]-3-carboxylate?

methyl 6,6,6'-trimethyl-4-oxo-6'-(trichloromethyl)spiro[5,7-dihydro-3H-1-benzofuran-2,3'-cyclohexa-1,4-diene]-3-carboxylate has a molecular weight of 419.73 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6,6,6'-trimethyl-4-oxo-6'-(trichloromethyl)spiro[5,7-dihydro-3H-1-benzofuran-2,3'-cyclohexa-1,4-diene]-3-carboxylate is sourced from PubChem (CID 11037187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).