ethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate

C17H20BrF3O4 — CID 58959953

IUPACethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(O)(CC(C)(C)c1cc(Br)cc2c1OCC2)C(F)(F)F
InChIInChI=1S/C17H20BrF3O4/c1-4-24-14(22)16(23,17(19,20)21)9-15(2,3)12-8-11(18)7-10-5-6-25-13(10)12/h7-8,23H,4-6,9H2,1-3H3
InChIKeyKOOCNVKJNQHGJY-UHFFFAOYSA-N
MW425.24 g/mol
LogP3.91
Rot. Bonds5

About ethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate

ethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate (PubChem CID 58959953) has the molecular formula C17H20BrF3O4 and a molecular weight of 425.24 g/mol. Its IUPAC name is ethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate
PubChem CID58959953
Molecular FormulaC17H20BrF3O4
Molecular Weight425.24 g/mol
Exact Mass424.05
IUPAC Nameethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C(O)(CC(C)(C)c1cc(Br)cc2c1OCC2)C(F)(F)F
InChIInChI=1S/C17H20BrF3O4/c1-4-24-14(22)16(23,17(19,20)21)9-15(2,3)12-8-11(18)7-10-5-6-25-13(10)12/h7-8,23H,4-6,9H2,1-3H3
InChIKeyKOOCNVKJNQHGJY-UHFFFAOYSA-N
XLogP3.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate (CID 58959953) is ethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate is CCOC(=O)C(O)(CC(C)(C)c1cc(Br)cc2c1OCC2)C(F)(F)F.
What is the InChIKey of ethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate?
The InChIKey is KOOCNVKJNQHGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3O4/c1-4-24-14(22)16(23,17(19,20)21)9-15(2,3)12-8-11(18)7-10-5-6-25-13(10)12/h7-8,23H,4-6,9H2,1-3H3.
What are the key properties of ethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate?
ethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate has a molecular weight of 425.24 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 58959953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).