ethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate

C20H22F2O3 — CID 14033523

IUPACethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H22F2O3/c1-4-25-19(23)18(13(2)3)20(24,14-5-9-16(21)10-6-14)15-7-11-17(22)12-8-15/h5-13,18,24H,4H2,1-3H3
InChIKeyJNDYTDXPXDMOOW-UHFFFAOYSA-N
MW348.39 g/mol
LogP4.04
Rot. Bonds6

About ethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate

ethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate (PubChem CID 14033523) has the molecular formula C20H22F2O3 and a molecular weight of 348.39 g/mol. Its IUPAC name is ethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
PubChem CID14033523
Molecular FormulaC20H22F2O3
Molecular Weight348.39 g/mol
Exact Mass348.15
IUPAC Nameethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H22F2O3/c1-4-25-19(23)18(13(2)3)20(24,14-5-9-16(21)10-6-14)15-7-11-17(22)12-8-15/h5-13,18,24H,4H2,1-3H3
InChIKeyJNDYTDXPXDMOOW-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 68776
CID 68776
CID 99818
CID 99818
CID 223673
CID 223673
CID 117278
CID 117278
CID 96261
CID 96261
CID 3879446
CID 3879446
CID 853697
CID 853697
CID 10976082
CID 10976082
CID 11127932
CID 11127932
CID 54691100
CID 54691100
CID 220801
CID 220801
CID 11817710
CID 11817710

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate (CID 14033523) is ethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate is CCOC(=O)C(C(C)C)C(O)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate?
The InChIKey is JNDYTDXPXDMOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O3/c1-4-25-19(23)18(13(2)3)20(24,14-5-9-16(21)10-6-14)15-7-11-17(22)12-8-15/h5-13,18,24H,4H2,1-3H3.
What are the key properties of ethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate?
ethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate has a molecular weight of 348.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis(4-fluorophenyl)-hydroxymethyl]-3-methylbutanoate is sourced from PubChem (CID 14033523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).