5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane

C46H57IO4 — CID 158736643

IUPAC5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(c1ccccc1)C(=O)O2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccccc1.CI
InChIInChI=1S/C23H28O2.C22H26O2.CH3I/c1-21(2,3)16-13-17(22(4,5)6)19-18(14-16)23(7,20(24)25-19)15-11-9-8-10-12-15;1-21(2,3)15-12-16-18(14-10-8-7-9-11-14)20(23)24-19(16)17(13-15)22(4,5)6;1-2/h8-14H,1-7H3;7-13,18H,1-6H3;1H3
InChIKeyILTLXTFQPZARGN-UHFFFAOYSA-N
MW800.86 g/mol
LogP11.89
Rot. Bonds2

About 5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane

5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane (PubChem CID 158736643) has the molecular formula C46H57IO4 and a molecular weight of 800.86 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane.

Molecular Properties

Compound Name5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane
PubChem CID158736643
Molecular FormulaC46H57IO4
Molecular Weight800.86 g/mol
Exact Mass800.33
IUPAC Name5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(c1ccccc1)C(=O)O2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccccc1.CI
InChIInChI=1S/C23H28O2.C22H26O2.CH3I/c1-21(2,3)16-13-17(22(4,5)6)19-18(14-16)23(7,20(24)25-19)15-11-9-8-10-12-15;1-21(2,3)15-12-16-18(14-10-8-7-9-11-14)20(23)24-19(16)17(13-15)22(4,5)6;1-2/h8-14H,1-7H3;7-13,18H,1-6H3;1H3
InChIKeyILTLXTFQPZARGN-UHFFFAOYSA-N
XLogP11.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.86
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane?
The IUPAC name of 5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane (CID 158736643) is 5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane.
What is the SMILES notation for 5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane?
The canonical SMILES for 5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane is CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(c1ccccc1)C(=O)O2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccccc1.CI.
What is the InChIKey of 5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane?
The InChIKey is ILTLXTFQPZARGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2.C22H26O2.CH3I/c1-21(2,3)16-13-17(22(4,5)6)19-18(14-16)23(7,20(24)25-19)15-11-9-8-10-12-15;1-21(2,3)15-12-16-18(14-10-8-7-9-11-14)20(23)24-19(16)17(13-15)22(4,5)6;1-2/h8-14H,1-7H3;7-13,18H,1-6H3;1H3.
What are the key properties of 5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane?
5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane has a molecular weight of 800.86 g/mol, XLogP of 11.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-3-methyl-3-phenyl-1-benzofuran-2-one;5,7-ditert-butyl-3-phenyl-3H-1-benzofuran-2-one;iodomethane is sourced from PubChem (CID 158736643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).