ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[(3-propan-2-yloxyphenyl)methyl]propanoate

C21H25FO4 — CID 86593286

IUPACethyl 3-(4-fluorophenyl)-3-hydroxy-2-[(3-propan-2-yloxyphenyl)methyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(OC(C)C)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C21H25FO4/c1-4-25-21(24)19(20(23)16-8-10-17(22)11-9-16)13-15-6-5-7-18(12-15)26-14(2)3/h5-12,14,19-20,23H,4,13H2,1-3H3
InChIKeyQJEPMBGWROSZGJ-UHFFFAOYSA-N
MW360.43 g/mol
LogP4.07
Rot. Bonds8

About ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[(3-propan-2-yloxyphenyl)methyl]propanoate

ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[(3-propan-2-yloxyphenyl)methyl]propanoate (PubChem CID 86593286) has the molecular formula C21H25FO4 and a molecular weight of 360.43 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[(3-propan-2-yloxyphenyl)methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-hydroxy-2-[(3-propan-2-yloxyphenyl)methyl]propanoate
PubChem CID86593286
Molecular FormulaC21H25FO4
Molecular Weight360.43 g/mol
Exact Mass360.17
IUPAC Nameethyl 3-(4-fluorophenyl)-3-hydroxy-2-[(3-propan-2-yloxyphenyl)methyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(OC(C)C)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C21H25FO4/c1-4-25-21(24)19(20(23)16-8-10-17(22)11-9-16)13-15-6-5-7-18(12-15)26-14(2)3/h5-12,14,19-20,23H,4,13H2,1-3H3
InChIKeyQJEPMBGWROSZGJ-UHFFFAOYSA-N
XLogP4.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 54.07
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-propan-2-yloxyphenyl)methyl]propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[(3-propan-2-yloxyphenyl)methyl]propanoate (CID 86593286) is ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[(3-propan-2-yloxyphenyl)methyl]propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[(3-propan-2-yloxyphenyl)methyl]propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[(3-propan-2-yloxyphenyl)methyl]propanoate is CCOC(=O)C(Cc1cccc(OC(C)C)c1)C(O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[(3-propan-2-yloxyphenyl)methyl]propanoate?
The InChIKey is QJEPMBGWROSZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO4/c1-4-25-21(24)19(20(23)16-8-10-17(22)11-9-16)13-15-6-5-7-18(12-15)26-14(2)3/h5-12,14,19-20,23H,4,13H2,1-3H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[(3-propan-2-yloxyphenyl)methyl]propanoate?
ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[(3-propan-2-yloxyphenyl)methyl]propanoate has a molecular weight of 360.43 g/mol, XLogP of 4.07, 8 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-propan-2-yloxyphenyl)methyl]propanoate is sourced from PubChem (CID 86593286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).