ethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate

C22H25FO4 — CID 175879388

IUPACethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(-c2cccc3c2CC(C)(C)O3)cc1F
InChIInChI=1S/C22H25FO4/c1-5-18(21(24)25-6-2)26-20-11-10-14(12-17(20)23)15-8-7-9-19-16(15)13-22(3,4)27-19/h7-12,18H,5-6,13H2,1-4H3
InChIKeyFEMRNDDSORWWPQ-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.93
Rot. Bonds6

About ethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate

ethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate (PubChem CID 175879388) has the molecular formula C22H25FO4 and a molecular weight of 372.44 g/mol. Its IUPAC name is ethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate
PubChem CID175879388
Molecular FormulaC22H25FO4
Molecular Weight372.44 g/mol
Exact Mass372.17
IUPAC Nameethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(-c2cccc3c2CC(C)(C)O3)cc1F
InChIInChI=1S/C22H25FO4/c1-5-18(21(24)25-6-2)26-20-11-10-14(12-17(20)23)15-8-7-9-19-16(15)13-22(3,4)27-19/h7-12,18H,5-6,13H2,1-4H3
InChIKeyFEMRNDDSORWWPQ-UHFFFAOYSA-N
XLogP4.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate?
The IUPAC name of ethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate (CID 175879388) is ethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate.
What is the SMILES notation for ethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate?
The canonical SMILES for ethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate is CCOC(=O)C(CC)Oc1ccc(-c2cccc3c2CC(C)(C)O3)cc1F.
What is the InChIKey of ethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate?
The InChIKey is FEMRNDDSORWWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO4/c1-5-18(21(24)25-6-2)26-20-11-10-14(12-17(20)23)15-8-7-9-19-16(15)13-22(3,4)27-19/h7-12,18H,5-6,13H2,1-4H3.
What are the key properties of ethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate?
ethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate has a molecular weight of 372.44 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,2-dimethyl-3H-1-benzofuran-4-yl)-2-fluorophenoxy]butanoate is sourced from PubChem (CID 175879388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).