[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate

C39H44F8O6 — CID 132606363

IUPAC[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCCOCC(F)(F)C(F)(F)C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C39H44F8O6/c1-3-4-5-9-12-27(2)52-35(48)30-15-13-28(14-16-30)29-17-20-32(21-18-29)53-36(49)31-19-22-34(33(40)25-31)51-24-11-8-6-7-10-23-50-26-37(41,42)38(43,44)39(45,46)47/h13-22,25,27H,3-12,23-24,26H2,1-2H3/t27-/m1/s1
InChIKeyGVYRHMRLMWGZFE-HHHXNRCGSA-N
MW760.76 g/mol
LogP11.41
Rot. Bonds22

About [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate

[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate (PubChem CID 132606363) has the molecular formula C39H44F8O6 and a molecular weight of 760.76 g/mol. Its IUPAC name is [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate.

Molecular Properties

Compound Name[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate
PubChem CID132606363
Molecular FormulaC39H44F8O6
Molecular Weight760.76 g/mol
Exact Mass760.30
IUPAC Name[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCCOCC(F)(F)C(F)(F)C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C39H44F8O6/c1-3-4-5-9-12-27(2)52-35(48)30-15-13-28(14-16-30)29-17-20-32(21-18-29)53-36(49)31-19-22-34(33(40)25-31)51-24-11-8-6-7-10-23-50-26-37(41,42)38(43,44)39(45,46)47/h13-22,25,27H,3-12,23-24,26H2,1-2H3/t27-/m1/s1
InChIKeyGVYRHMRLMWGZFE-HHHXNRCGSA-N
XLogP11.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.76
LogP ≤ 511.41
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-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate
CID 102054757
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate
CID 102037735
[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-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate
CID 101009474
1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate
CID 101412109
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
CID 67828715
[4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate
CID 101363344
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate?
The IUPAC name of [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate (CID 132606363) is [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate.
What is the SMILES notation for [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate?
The canonical SMILES for [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate is CCCCCC[C@@H](C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCCOCC(F)(F)C(F)(F)C(F)(F)F)c(F)c3)cc2)cc1.
What is the InChIKey of [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate?
The InChIKey is GVYRHMRLMWGZFE-HHHXNRCGSA-N. The full InChI is InChI=1S/C39H44F8O6/c1-3-4-5-9-12-27(2)52-35(48)30-15-13-28(14-16-30)29-17-20-32(21-18-29)53-36(49)31-19-22-34(33(40)25-31)51-24-11-8-6-7-10-23-50-26-37(41,42)38(43,44)39(45,46)47/h13-22,25,27H,3-12,23-24,26H2,1-2H3/t27-/m1/s1.
What are the key properties of [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate?
[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate has a molecular weight of 760.76 g/mol, XLogP of 11.41, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate is sourced from PubChem (CID 132606363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).