[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate

C35H36F8O6 — CID 102054757

IUPAC[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCOCC(F)(F)C(F)(F)C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C35H36F8O6/c1-3-4-5-6-8-23(2)48-31(44)26-11-9-24(10-12-26)25-13-16-28(17-14-25)49-32(45)27-15-18-30(29(36)21-27)47-20-7-19-46-22-33(37,38)34(39,40)35(41,42)43/h9-18,21,23H,3-8,19-20,22H2,1-2H3
InChIKeyXJTFBFJPQNIZEP-UHFFFAOYSA-N
MW704.65 g/mol
LogP9.85
Rot. Bonds18

About [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate

[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate (PubChem CID 102054757) has the molecular formula C35H36F8O6 and a molecular weight of 704.65 g/mol. Its IUPAC name is [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate.

Molecular Properties

Compound Name[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate
PubChem CID102054757
Molecular FormulaC35H36F8O6
Molecular Weight704.65 g/mol
Exact Mass704.24
IUPAC Name[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCOCC(F)(F)C(F)(F)C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C35H36F8O6/c1-3-4-5-6-8-23(2)48-31(44)26-11-9-24(10-12-26)25-13-16-28(17-14-25)49-32(45)27-15-18-30(29(36)21-27)47-20-7-19-46-22-33(37,38)34(39,40)35(41,42)43/h9-18,21,23H,3-8,19-20,22H2,1-2H3
InChIKeyXJTFBFJPQNIZEP-UHFFFAOYSA-N
XLogP9.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.65
LogP ≤ 59.85
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-[(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-[(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-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
CID 67828715
[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-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate?
The IUPAC name of [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate (CID 102054757) is [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate.
What is the SMILES notation for [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate?
The canonical SMILES for [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate is CCCCCCC(C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCOCC(F)(F)C(F)(F)C(F)(F)F)c(F)c3)cc2)cc1.
What is the InChIKey of [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate?
The InChIKey is XJTFBFJPQNIZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F8O6/c1-3-4-5-6-8-23(2)48-31(44)26-11-9-24(10-12-26)25-13-16-28(17-14-25)49-32(45)27-15-18-30(29(36)21-27)47-20-7-19-46-22-33(37,38)34(39,40)35(41,42)43/h9-18,21,23H,3-8,19-20,22H2,1-2H3.
What are the key properties of [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate?
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate has a molecular weight of 704.65 g/mol, XLogP of 9.85, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate is sourced from PubChem (CID 102054757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).