decyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate

C38H46F4O5 — CID 54215765

IUPACdecyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
SMILESCCCCCCCCCCOC(=O)c1c(-c2ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc2)cc(-c2ccccc2)c(O)c1F
InChIInChI=1S/C38H46F4O5/c1-3-5-7-9-10-11-12-17-25-46-37(45)33-30(26-31(35(43)34(33)39)27-18-14-13-15-19-27)28-21-23-29(24-22-28)36(44)47-32(38(40,41)42)20-16-8-6-4-2/h13-15,18-19,21-24,26,32,43H,3-12,16-17,20,25H2,1-2H3
InChIKeyPZBMWJIDYMTMMP-UHFFFAOYSA-N
MW658.77 g/mol
LogP11.22
Rot. Bonds19

About decyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate

decyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate (PubChem CID 54215765) has the molecular formula C38H46F4O5 and a molecular weight of 658.77 g/mol. Its IUPAC name is decyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate.

Molecular Properties

Compound Namedecyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
PubChem CID54215765
Molecular FormulaC38H46F4O5
Molecular Weight658.77 g/mol
Exact Mass658.33
IUPAC Namedecyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
SMILESCCCCCCCCCCOC(=O)c1c(-c2ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc2)cc(-c2ccccc2)c(O)c1F
InChIInChI=1S/C38H46F4O5/c1-3-5-7-9-10-11-12-17-25-46-37(45)33-30(26-31(35(43)34(33)39)27-18-14-13-15-19-27)28-21-23-29(24-22-28)36(44)47-32(38(40,41)42)20-16-8-6-4-2/h13-15,18-19,21-24,26,32,43H,3-12,16-17,20,25H2,1-2H3
InChIKeyPZBMWJIDYMTMMP-UHFFFAOYSA-N
XLogP11.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 511.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze decyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate with MolForge

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Related Compounds

[(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 22854882
1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 19918864
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 169018231
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632
6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
CID 154479957
4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 154297273
1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
CID 54127613
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214

Frequently Asked Questions

What is the IUPAC name of decyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate?
The IUPAC name of decyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate (CID 54215765) is decyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate.
What is the SMILES notation for decyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate?
The canonical SMILES for decyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate is CCCCCCCCCCOC(=O)c1c(-c2ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc2)cc(-c2ccccc2)c(O)c1F.
What is the InChIKey of decyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate?
The InChIKey is PZBMWJIDYMTMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F4O5/c1-3-5-7-9-10-11-12-17-25-46-37(45)33-30(26-31(35(43)34(33)39)27-18-14-13-15-19-27)28-21-23-29(24-22-28)36(44)47-32(38(40,41)42)20-16-8-6-4-2/h13-15,18-19,21-24,26,32,43H,3-12,16-17,20,25H2,1-2H3.
What are the key properties of decyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate?
decyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate has a molecular weight of 658.77 g/mol, XLogP of 11.22, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate is sourced from PubChem (CID 54215765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).