[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate

C40H45F7O7 — CID 90995434

IUPAC[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)CCC(F)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C40H45F7O7/c1-3-4-5-8-11-28(2)53-36(49)32-18-22-34(23-19-32)54-37(50)31-14-12-29(13-15-31)30-16-20-33(21-17-30)51-26-9-6-7-10-27-52-35(48)24-25-38(41,39(42,43)44)40(45,46)47/h12-23,28H,3-11,24-27H2,1-2H3/t28-/m0/s1
InChIKeyFIHWWNCMRMMGKN-NDEPHWFRSA-N
MW770.78 g/mol
LogP11.18
Rot. Bonds21

About [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate

[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate (PubChem CID 90995434) has the molecular formula C40H45F7O7 and a molecular weight of 770.78 g/mol. Its IUPAC name is [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate.

Molecular Properties

Compound Name[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate
PubChem CID90995434
Molecular FormulaC40H45F7O7
Molecular Weight770.78 g/mol
Exact Mass770.31
IUPAC Name[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)CCC(F)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C40H45F7O7/c1-3-4-5-8-11-28(2)53-36(49)32-18-22-34(23-19-32)54-37(50)31-14-12-29(13-15-31)30-16-20-33(21-17-30)51-26-9-6-7-10-27-52-35(48)24-25-38(41,39(42,43)44)40(45,46)47/h12-23,28H,3-11,24-27H2,1-2H3/t28-/m0/s1
InChIKeyFIHWWNCMRMMGKN-NDEPHWFRSA-N
XLogP11.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.78
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Lifibrol
CID 57112
Ethyl 4-(phenylmethoxy)benzoate
CID 191414
Benzoic acid biphenyl-4-yl ester
CID 231743
Benzoic acid, 4-propyl-, 4-pentylphenyl ester
CID 170879
4-[4-Benzyloxy)benzoyl]benzoic acid
CID 11616925
Dimethyl 4,4'-(1,2-ethanediylbis(oxy))bisbenzoate
CID 77875
Ethyl 4-(2-phenoxyethoxy)benzoate
CID 4778955
4-(4-trans-Propylcyclohexyl)-benzoesaure-(4-pentylphenyl)est er
CID 3315466
Benzoic acid, 4-(phenylmethoxy)-, phenylmethyl ester
CID 91863
Methyl 4-(octadecyloxy)benzoate
CID 4189536
Methyl 4-(hexadecyloxy)benzoate
CID 4689974
Pentylphenyl methoxybenzoate
CID 94486

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate?
The IUPAC name of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate (CID 90995434) is [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate.
What is the SMILES notation for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate?
The canonical SMILES for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate is CCCCCC[C@H](C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)CCC(F)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate?
The InChIKey is FIHWWNCMRMMGKN-NDEPHWFRSA-N. The full InChI is InChI=1S/C40H45F7O7/c1-3-4-5-8-11-28(2)53-36(49)32-18-22-34(23-19-32)54-37(50)31-14-12-29(13-15-31)30-16-20-33(21-17-30)51-26-9-6-7-10-27-52-35(48)24-25-38(41,39(42,43)44)40(45,46)47/h12-23,28H,3-11,24-27H2,1-2H3/t28-/m0/s1.
What are the key properties of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate?
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate has a molecular weight of 770.78 g/mol, XLogP of 11.18, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]oxyhexoxy]phenyl]benzoate is sourced from PubChem (CID 90995434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).