[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate

C23H28F2O3 — CID 54154987

IUPAC[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)CC)c(F)c2)cc1F
InChIInChI=1S/C23H28F2O3/c1-3-5-6-7-8-9-14-27-21-12-10-17(15-19(21)24)18-11-13-22(20(25)16-18)28-23(26)4-2/h10-13,15-16H,3-9,14H2,1-2H3
InChIKeyOKKDCTCYGRDETO-UHFFFAOYSA-N
MW390.47 g/mol
LogP6.69
Rot. Bonds11

About [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate

[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate (PubChem CID 54154987) has the molecular formula C23H28F2O3 and a molecular weight of 390.47 g/mol. Its IUPAC name is [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
PubChem CID54154987
Molecular FormulaC23H28F2O3
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC Name[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)CC)c(F)c2)cc1F
InChIInChI=1S/C23H28F2O3/c1-3-5-6-7-8-9-14-27-21-12-10-17(15-19(21)24)18-11-13-22(20(25)16-18)28-23(26)4-2/h10-13,15-16H,3-9,14H2,1-2H3
InChIKeyOKKDCTCYGRDETO-UHFFFAOYSA-N
XLogP6.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
[4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate
CID 15027168
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate
CID 19430949
[2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate
CID 23174129
(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
CID 88595180
2-fluoro-4-(3-fluorophenyl)-1-hexoxybenzene
CID 57117774
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
[2-fluoro-4-(4-fluorophenyl)phenyl] pentanoate
CID 54239490

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate?
The IUPAC name of [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate (CID 54154987) is [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate.
What is the SMILES notation for [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate?
The canonical SMILES for [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)CC)c(F)c2)cc1F.
What is the InChIKey of [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate?
The InChIKey is OKKDCTCYGRDETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O3/c1-3-5-6-7-8-9-14-27-21-12-10-17(15-19(21)24)18-11-13-22(20(25)16-18)28-23(26)4-2/h10-13,15-16H,3-9,14H2,1-2H3.
What are the key properties of [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate?
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate has a molecular weight of 390.47 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate is sourced from PubChem (CID 54154987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).