propan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate

C26H25FO4 — CID 158733046

IUPACpropan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1cccc(CC2COc3ccc(-c4cccc(F)c4)cc32)c1
InChIInChI=1S/C26H25FO4/c1-17(2)31-26(28)16-29-23-8-3-5-18(12-23)11-21-15-30-25-10-9-20(14-24(21)25)19-6-4-7-22(27)13-19/h3-10,12-14,17,21H,11,15-16H2,1-2H3
InChIKeyKWQSWJDJYFOIBM-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.54
Rot. Bonds7

About propan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate

propan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate (PubChem CID 158733046) has the molecular formula C26H25FO4 and a molecular weight of 420.48 g/mol. Its IUPAC name is propan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate
PubChem CID158733046
Molecular FormulaC26H25FO4
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC Namepropan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1cccc(CC2COc3ccc(-c4cccc(F)c4)cc32)c1
InChIInChI=1S/C26H25FO4/c1-17(2)31-26(28)16-29-23-8-3-5-18(12-23)11-21-15-30-25-10-9-20(14-24(21)25)19-6-4-7-22(27)13-19/h3-10,12-14,17,21H,11,15-16H2,1-2H3
InChIKeyKWQSWJDJYFOIBM-UHFFFAOYSA-N
XLogP5.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate (CID 158733046) is propan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate is CC(C)OC(=O)COc1cccc(CC2COc3ccc(-c4cccc(F)c4)cc32)c1.
What is the InChIKey of propan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate?
The InChIKey is KWQSWJDJYFOIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO4/c1-17(2)31-26(28)16-29-23-8-3-5-18(12-23)11-21-15-30-25-10-9-20(14-24(21)25)19-6-4-7-22(27)13-19/h3-10,12-14,17,21H,11,15-16H2,1-2H3.
What are the key properties of propan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate?
propan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate has a molecular weight of 420.48 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 158733046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).