[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate

C37H39F9O6 — CID 102037735

IUPAC[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCOCC(F)(F)C(F)(F)C(F)(F)F)c(F)c3F)cc2)cc1
InChIInChI=1S/C37H39F9O6/c1-3-4-5-7-10-24(2)51-33(47)27-13-11-25(12-14-27)26-15-17-28(18-16-26)52-34(48)29-19-20-30(32(39)31(29)38)50-22-9-6-8-21-49-23-35(40,41)36(42,43)37(44,45)46/h11-20,24H,3-10,21-23H2,1-2H3/t24-/m0/s1
InChIKeyRUEGMKXCKDDZFG-DEOSSOPVSA-N
MW750.70 g/mol
LogP10.77
Rot. Bonds20

About [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate

[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate (PubChem CID 102037735) has the molecular formula C37H39F9O6 and a molecular weight of 750.70 g/mol. Its IUPAC name is [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate.

Molecular Properties

Compound Name[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate
PubChem CID102037735
Molecular FormulaC37H39F9O6
Molecular Weight750.70 g/mol
Exact Mass750.26
IUPAC Name[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCOCC(F)(F)C(F)(F)C(F)(F)F)c(F)c3F)cc2)cc1
InChIInChI=1S/C37H39F9O6/c1-3-4-5-7-10-24(2)51-33(47)27-13-11-25(12-14-27)26-15-17-28(18-16-26)52-34(48)29-19-20-30(32(39)31(29)38)50-22-9-6-8-21-49-23-35(40,41)36(42,43)37(44,45)46/h11-20,24H,3-10,21-23H2,1-2H3/t24-/m0/s1
InChIKeyRUEGMKXCKDDZFG-DEOSSOPVSA-N
XLogP10.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.70
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
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
CID 101009534
[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
[(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-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate
CID 132525808
[(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate
CID 101153379
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate
CID 102216560
(2,3-difluoro-4-octan-2-yloxycarbonylphenyl) 5-(4-dodecoxyphenyl)selenophene-2-carboxylate
CID 101156695
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate?
The IUPAC name of [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) is [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate.
What is the SMILES notation for [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate?
The canonical SMILES for [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate is CCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCOCC(F)(F)C(F)(F)C(F)(F)F)c(F)c3F)cc2)cc1.
What is the InChIKey of [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate?
The InChIKey is RUEGMKXCKDDZFG-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H39F9O6/c1-3-4-5-7-10-24(2)51-33(47)27-13-11-25(12-14-27)26-15-17-28(18-16-26)52-34(48)29-19-20-30(32(39)31(29)38)50-22-9-6-8-21-49-23-35(40,41)36(42,43)37(44,45)46/h11-20,24H,3-10,21-23H2,1-2H3/t24-/m0/s1.
What are the key properties of [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate?
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate has a molecular weight of 750.70 g/mol, XLogP of 10.77, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate is sourced from PubChem (CID 102037735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).