ethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate

C18H18F2O3 — CID 15133037

IUPACethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H18F2O3/c1-3-23-17(21)12(2)18(22,13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-12,22H,3H2,1-2H3
InChIKeyZKXQFANWAHQMOH-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.40
Rot. Bonds5

About ethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate

ethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate (PubChem CID 15133037) has the molecular formula C18H18F2O3 and a molecular weight of 320.34 g/mol. Its IUPAC name is ethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate
PubChem CID15133037
Molecular FormulaC18H18F2O3
Molecular Weight320.34 g/mol
Exact Mass320.12
IUPAC Nameethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H18F2O3/c1-3-23-17(21)12(2)18(22,13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-12,22H,3H2,1-2H3
InChIKeyZKXQFANWAHQMOH-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate?
The IUPAC name of ethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate (CID 15133037) is ethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate?
The canonical SMILES for ethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate is CCOC(=O)C(C)C(O)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate?
The InChIKey is ZKXQFANWAHQMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O3/c1-3-23-17(21)12(2)18(22,13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-12,22H,3H2,1-2H3.
What are the key properties of ethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate?
ethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate has a molecular weight of 320.34 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 15133037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).