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

C38H45F4O5- — CID 154297273

IUPAC4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)[O-])cc2-c2ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc2)cc1F
InChIInChI=1S/C38H46F4O5/c1-3-5-7-9-10-11-12-14-24-46-34-23-21-29(26-33(34)39)31-22-20-30(36(43)44)25-32(31)27-16-18-28(19-17-27)37(45)47-35(38(40,41)42)15-13-8-6-4-2/h16-23,25-26,35H,3-15,24H2,1-2H3,(H,43,44)/p-1
InChIKeyAFOUWAJSGVHVPQ-UHFFFAOYSA-M
MW657.77 g/mol
LogP10.10
Rot. Bonds20

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

4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate (PubChem CID 154297273) has the molecular formula C38H45F4O5- and a molecular weight of 657.77 g/mol. Its IUPAC name is 4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate.

Molecular Properties

Compound Name4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
PubChem CID154297273
Molecular FormulaC38H45F4O5-
Molecular Weight657.77 g/mol
Exact Mass657.32
IUPAC Name4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)[O-])cc2-c2ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc2)cc1F
InChIInChI=1S/C38H46F4O5/c1-3-5-7-9-10-11-12-14-24-46-34-23-21-29(26-33(34)39)31-22-20-30(36(43)44)25-32(31)27-16-18-28(19-17-27)37(45)47-35(38(40,41)42)15-13-8-6-4-2/h16-23,25-26,35H,3-15,24H2,1-2H3,(H,43,44)/p-1
InChIKeyAFOUWAJSGVHVPQ-UHFFFAOYSA-M
XLogP10.10
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632
[(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
[(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
4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
CID 154479957
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
[(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate
CID 70191677
[(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate
CID 139745365
(1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 77380178
[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 139601704
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245

Frequently Asked Questions

What is the IUPAC name of 4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate?
The IUPAC name of 4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate (CID 154297273) is 4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate.
What is the SMILES notation for 4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate?
The canonical SMILES for 4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)[O-])cc2-c2ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc2)cc1F.
What is the InChIKey of 4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate?
The InChIKey is AFOUWAJSGVHVPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H46F4O5/c1-3-5-7-9-10-11-12-14-24-46-34-23-21-29(26-33(34)39)31-22-20-30(36(43)44)25-32(31)27-16-18-28(19-17-27)37(45)47-35(38(40,41)42)15-13-8-6-4-2/h16-23,25-26,35H,3-15,24H2,1-2H3,(H,43,44)/p-1.
What are the key properties of 4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate?
4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate has a molecular weight of 657.77 g/mol, XLogP of 10.10, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate is sourced from PubChem (CID 154297273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).