ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate

C19H16F4O3 — CID 122395328

IUPACethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate
SMILESCCOC(=O)C(F)(F)C[C@H](C(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H16F4O3/c1-2-26-18(25)19(22,23)11-16(12-3-7-14(20)8-4-12)17(24)13-5-9-15(21)10-6-13/h3-10,16H,2,11H2,1H3/t16-/m0/s1
InChIKeyTZTKWSAMXRWNNQ-INIZCTEOSA-N
MW368.33 g/mol
LogP4.52
Rot. Bonds7

About ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate

ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate (PubChem CID 122395328) has the molecular formula C19H16F4O3 and a molecular weight of 368.33 g/mol. Its IUPAC name is ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate
PubChem CID122395328
Molecular FormulaC19H16F4O3
Molecular Weight368.33 g/mol
Exact Mass368.10
IUPAC Nameethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate
SMILESCCOC(=O)C(F)(F)C[C@H](C(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H16F4O3/c1-2-26-18(25)19(22,23)11-16(12-3-7-14(20)8-4-12)17(24)13-5-9-15(21)10-6-13/h3-10,16H,2,11H2,1H3/t16-/m0/s1
InChIKeyTZTKWSAMXRWNNQ-INIZCTEOSA-N
XLogP4.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
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ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate
CID 125477866
(2R)-1,2-bis(4-chlorophenyl)-4,4,4-trifluorobutan-1-one
CID 164684484
ethyl 3-(ethylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 82322076
ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
CID 118102410
ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate
CID 102053892
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 174602086
(2S)-2-amino-1-(4-fluorophenyl)butan-1-one
CID 6940476
ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135063819
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate?
The IUPAC name of ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate (CID 122395328) is ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate?
The canonical SMILES for ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate is CCOC(=O)C(F)(F)C[C@H](C(=O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate?
The InChIKey is TZTKWSAMXRWNNQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16F4O3/c1-2-26-18(25)19(22,23)11-16(12-3-7-14(20)8-4-12)17(24)13-5-9-15(21)10-6-13/h3-10,16H,2,11H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate?
ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate has a molecular weight of 368.33 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate is sourced from PubChem (CID 122395328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).