1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate

C38H44F6O6 — CID 101412109

IUPAC1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)COCC(F)(F)C(F)(F)F)cc3F)cc2)cc1
InChIInChI=1S/C38H44F6O6/c1-3-4-5-6-7-8-9-10-11-12-23-48-32-20-17-29(18-21-32)28-13-15-30(16-14-28)35(45)50-34-22-19-31(24-33(34)39)36(46)49-27(2)25-47-26-37(40,41)38(42,43)44/h13-22,24,27H,3-12,23,25-26H2,1-2H3
InChIKeyZARLXSFARBUGHQ-UHFFFAOYSA-N
MW710.75 g/mol
LogP10.77
Rot. Bonds21

About 1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate

1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate (PubChem CID 101412109) has the molecular formula C38H44F6O6 and a molecular weight of 710.75 g/mol. Its IUPAC name is 1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate.

Molecular Properties

Compound Name1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate
PubChem CID101412109
Molecular FormulaC38H44F6O6
Molecular Weight710.75 g/mol
Exact Mass710.30
IUPAC Name1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)COCC(F)(F)C(F)(F)F)cc3F)cc2)cc1
InChIInChI=1S/C38H44F6O6/c1-3-4-5-6-7-8-9-10-11-12-23-48-32-20-17-29(18-21-32)28-13-15-30(16-14-28)35(45)50-34-22-19-31(24-33(34)39)36(46)49-27(2)25-47-26-37(40,41)38(42,43)44/h13-22,24,27H,3-12,23,25-26H2,1-2H3
InChIKeyZARLXSFARBUGHQ-UHFFFAOYSA-N
XLogP10.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.75
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate
CID 132606363
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate
CID 102054757
nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068147
heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068146
[4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102468847
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate
CID 101210044
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
CID 67828715

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate?
The IUPAC name of 1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate (CID 101412109) is 1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate.
What is the SMILES notation for 1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate?
The canonical SMILES for 1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate is CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C)COCC(F)(F)C(F)(F)F)cc3F)cc2)cc1.
What is the InChIKey of 1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate?
The InChIKey is ZARLXSFARBUGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F6O6/c1-3-4-5-6-7-8-9-10-11-12-23-48-32-20-17-29(18-21-32)28-13-15-30(16-14-28)35(45)50-34-22-19-31(24-33(34)39)36(46)49-27(2)25-47-26-37(40,41)38(42,43)44/h13-22,24,27H,3-12,23,25-26H2,1-2H3.
What are the key properties of 1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate?
1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate has a molecular weight of 710.75 g/mol, XLogP of 10.77, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate is sourced from PubChem (CID 101412109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).