methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate

C22H22F2O5 — CID 58146196

IUPACmethyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate
SMILESCCCC(=O)c1c(F)cc(Oc2cc(C(=O)OC)cc3c2CC(C)(C)O3)cc1F
InChIInChI=1S/C22H22F2O5/c1-5-6-17(25)20-15(23)9-13(10-16(20)24)28-18-7-12(21(26)27-4)8-19-14(18)11-22(2,3)29-19/h7-10H,5-6,11H2,1-4H3
InChIKeyZADQGVFOFIYMNK-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.24
Rot. Bonds6

About methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate

methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate (PubChem CID 58146196) has the molecular formula C22H22F2O5 and a molecular weight of 404.41 g/mol. Its IUPAC name is methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate
PubChem CID58146196
Molecular FormulaC22H22F2O5
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Namemethyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate
SMILESCCCC(=O)c1c(F)cc(Oc2cc(C(=O)OC)cc3c2CC(C)(C)O3)cc1F
InChIInChI=1S/C22H22F2O5/c1-5-6-17(25)20-15(23)9-13(10-16(20)24)28-18-7-12(21(26)27-4)8-19-14(18)11-22(2,3)29-19/h7-10H,5-6,11H2,1-4H3
InChIKeyZADQGVFOFIYMNK-UHFFFAOYSA-N
XLogP5.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate?
The IUPAC name of methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate (CID 58146196) is methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate.
What is the SMILES notation for methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate?
The canonical SMILES for methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate is CCCC(=O)c1c(F)cc(Oc2cc(C(=O)OC)cc3c2CC(C)(C)O3)cc1F.
What is the InChIKey of methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate?
The InChIKey is ZADQGVFOFIYMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2O5/c1-5-6-17(25)20-15(23)9-13(10-16(20)24)28-18-7-12(21(26)27-4)8-19-14(18)11-22(2,3)29-19/h7-10H,5-6,11H2,1-4H3.
What are the key properties of methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate?
methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate has a molecular weight of 404.41 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-butanoyl-3,5-difluorophenoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylate is sourced from PubChem (CID 58146196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).