ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate

C20H18F4O4 — CID 58543748

IUPACethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(-c2ccc(C(F)(F)C(=O)OCC)cc2)cc1
InChIInChI=1S/C20H18F4O4/c1-3-27-17(25)19(21,22)15-9-5-13(6-10-15)14-7-11-16(12-8-14)20(23,24)18(26)28-4-2/h5-12H,3-4H2,1-2H3
InChIKeyVKZGWAKWIHTKDR-UHFFFAOYSA-N
MW398.35 g/mol
LogP4.66
Rot. Bonds7

About ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate

ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate (PubChem CID 58543748) has the molecular formula C20H18F4O4 and a molecular weight of 398.35 g/mol. Its IUPAC name is ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
PubChem CID58543748
Molecular FormulaC20H18F4O4
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC Nameethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(-c2ccc(C(F)(F)C(=O)OCC)cc2)cc1
InChIInChI=1S/C20H18F4O4/c1-3-27-17(25)19(21,22)15-9-5-13(6-10-15)14-7-11-16(12-8-14)20(23,24)18(26)28-4-2/h5-12H,3-4H2,1-2H3
InChIKeyVKZGWAKWIHTKDR-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate
CID 125472129
ethyl 2-(4-cyclopropylphenyl)-2,2-difluoroacetate
CID 118647046
ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate
CID 55120663
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541
ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate
CID 162397983
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate
CID 142688452
ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate
CID 162400453
ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate
CID 162398993
ethyl 2,2-difluoro-2-(3-methyl-4-propan-2-yloxyphenyl)acetate
CID 118647066

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate (CID 58543748) is ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(-c2ccc(C(F)(F)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate?
The InChIKey is VKZGWAKWIHTKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4O4/c1-3-27-17(25)19(21,22)15-9-5-13(6-10-15)14-7-11-16(12-8-14)20(23,24)18(26)28-4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate?
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate has a molecular weight of 398.35 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 58543748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).