[2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate

C31H26F4O4 — CID 23174129

IUPAC[2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2ccc(F)cc2)cc1F.CCCC(=O)Oc1ccc(-c2ccc(F)cc2)cc1F
InChIInChI=1S/C16H14F2O2.C15H12F2O2/c1-2-3-16(19)20-15-9-6-12(10-14(15)18)11-4-7-13(17)8-5-11;1-2-15(18)19-14-8-5-11(9-13(14)17)10-3-6-12(16)7-4-10/h4-10H,2-3H2,1H3;3-9H,2H2,1H3
InChIKeyVNERBZFUOPLACL-UHFFFAOYSA-N
MW538.54 g/mol
LogP8.28
Rot. Bonds7

About [2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate

[2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate (PubChem CID 23174129) has the molecular formula C31H26F4O4 and a molecular weight of 538.54 g/mol. Its IUPAC name is [2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate
PubChem CID23174129
Molecular FormulaC31H26F4O4
Molecular Weight538.54 g/mol
Exact Mass538.18
IUPAC Name[2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2ccc(F)cc2)cc1F.CCCC(=O)Oc1ccc(-c2ccc(F)cc2)cc1F
InChIInChI=1S/C16H14F2O2.C15H12F2O2/c1-2-3-16(19)20-15-9-6-12(10-14(15)18)11-4-7-13(17)8-5-11;1-2-15(18)19-14-8-5-11(9-13(14)17)10-3-6-12(16)7-4-10/h4-10H,2-3H2,1H3;3-9H,2H2,1H3
InChIKeyVNERBZFUOPLACL-UHFFFAOYSA-N
XLogP8.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-4-(4-fluorophenyl)phenyl] pentanoate
CID 54239490
(2,4-difluorophenyl) propanoate
CID 18525986
[2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate
CID 54235978
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
CID 54154987
(2-chloro-4-fluorophenyl) butanoate
CID 151885359
(2-bromo-4-fluorophenyl) butanoate
CID 537734
[2-fluoro-4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 170072293
[4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate
CID 15027168
5-(3,5-difluorophenyl)-2-propanoyloxybenzoic acid
CID 59193241
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-methoxybenzoate
CID 89057008
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate
CID 14692483
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate
CID 14692481

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate?
The IUPAC name of [2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate (CID 23174129) is [2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate.
What is the SMILES notation for [2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate?
The canonical SMILES for [2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate is CCC(=O)Oc1ccc(-c2ccc(F)cc2)cc1F.CCCC(=O)Oc1ccc(-c2ccc(F)cc2)cc1F.
What is the InChIKey of [2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate?
The InChIKey is VNERBZFUOPLACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O2.C15H12F2O2/c1-2-3-16(19)20-15-9-6-12(10-14(15)18)11-4-7-13(17)8-5-11;1-2-15(18)19-14-8-5-11(9-13(14)17)10-3-6-12(16)7-4-10/h4-10H,2-3H2,1H3;3-9H,2H2,1H3.
What are the key properties of [2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate?
[2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate has a molecular weight of 538.54 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate is sourced from PubChem (CID 23174129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).