ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate

C22H27FO4 — CID 86593287

IUPACethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(OC(C)(C)C)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C22H27FO4/c1-5-26-21(25)19(20(24)16-9-11-17(23)12-10-16)14-15-7-6-8-18(13-15)27-22(2,3)4/h6-13,19-20,24H,5,14H2,1-4H3
InChIKeyYQYVZKCFFZSTEZ-UHFFFAOYSA-N
MW374.45 g/mol
LogP4.46
Rot. Bonds7

About ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate

ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate (PubChem CID 86593287) has the molecular formula C22H27FO4 and a molecular weight of 374.45 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate
PubChem CID86593287
Molecular FormulaC22H27FO4
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Nameethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(OC(C)(C)C)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C22H27FO4/c1-5-26-21(25)19(20(24)16-9-11-17(23)12-10-16)14-15-7-6-8-18(13-15)27-22(2,3)4/h6-13,19-20,24H,5,14H2,1-4H3
InChIKeyYQYVZKCFFZSTEZ-UHFFFAOYSA-N
XLogP4.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate (CID 86593287) is ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate is CCOC(=O)C(Cc1cccc(OC(C)(C)C)c1)C(O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate?
The InChIKey is YQYVZKCFFZSTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO4/c1-5-26-21(25)19(20(24)16-9-11-17(23)12-10-16)14-15-7-6-8-18(13-15)27-22(2,3)4/h6-13,19-20,24H,5,14H2,1-4H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate?
ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate has a molecular weight of 374.45 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanoate is sourced from PubChem (CID 86593287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).