[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate

C40H50F4O5 — CID 14794295

IUPAC[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCCCC)C(F)(F)F)cc3)cc2)cc1F
InChIInChI=1S/C40H50F4O5/c1-3-5-7-9-11-12-14-16-28-47-36-27-24-33(29-35(36)41)30-18-20-31(21-19-30)38(45)48-34-25-22-32(23-26-34)39(46)49-37(40(42,43)44)17-15-13-10-8-6-4-2/h18-27,29,37H,3-17,28H2,1-2H3
InChIKeyBXSHXGNYTSQGKN-UHFFFAOYSA-N
MW686.83 g/mol
LogP12.07
Rot. Bonds22

About [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate

[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate (PubChem CID 14794295) has the molecular formula C40H50F4O5 and a molecular weight of 686.83 g/mol. Its IUPAC name is [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
PubChem CID14794295
Molecular FormulaC40H50F4O5
Molecular Weight686.83 g/mol
Exact Mass686.36
IUPAC Name[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCCCC)C(F)(F)F)cc3)cc2)cc1F
InChIInChI=1S/C40H50F4O5/c1-3-5-7-9-11-12-14-16-28-47-36-27-24-33(29-35(36)41)30-18-20-31(21-19-30)38(45)48-34-25-22-32(23-26-34)39(46)49-37(40(42,43)44)17-15-13-10-8-6-4-2/h18-27,29,37H,3-17,28H2,1-2H3
InChIKeyBXSHXGNYTSQGKN-UHFFFAOYSA-N
XLogP12.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.83
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 139601704
[4-[(2R)-1,1,1-trifluoro-12-[4-[4-[(11S)-12,12,12-trifluoro-11-[4-[4-(4-octoxyphenyl)benzoyl]oxybenzoyl]oxydodecyl]phenyl]phenyl]dodecan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101266588
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 67897585
(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57229825
4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 154297273
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-hexoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601703
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601710
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate?
The IUPAC name of [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate (CID 14794295) is [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCCCC)C(F)(F)F)cc3)cc2)cc1F.
What is the InChIKey of [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate?
The InChIKey is BXSHXGNYTSQGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F4O5/c1-3-5-7-9-11-12-14-16-28-47-36-27-24-33(29-35(36)41)30-18-20-31(21-19-30)38(45)48-34-25-22-32(23-26-34)39(46)49-37(40(42,43)44)17-15-13-10-8-6-4-2/h18-27,29,37H,3-17,28H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate?
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate has a molecular weight of 686.83 g/mol, XLogP of 12.07, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate is sourced from PubChem (CID 14794295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).