bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate

C72H84F6O10 — CID 139698002

IUPACbis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)[C@H](CCCCCCCCCCCC[C@@H](C(=O)Oc4ccc(C(=O)Oc5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)cc4)C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C72H84F6O10/c1-3-5-7-9-19-23-51-83-59-39-27-53(28-40-59)55-31-43-61(44-32-55)85-67(79)57-35-47-63(48-36-57)87-69(81)65(71(73,74)75)25-21-17-15-13-11-12-14-16-18-22-26-66(72(76,77)78)70(82)88-64-49-37-58(38-50-64)68(80)86-62-45-33-56(34-46-62)54-29-41-60(42-30-54)84-52-24-20-10-8-6-4-2/h27-50,65-66H,3-26,51-52H2,1-2H3/t65-,66-/m0/s1
InChIKeyACBANFQHDYCOLC-XDVNEXBFSA-N
MW1223.44 g/mol
LogP20.49
Rot. Bonds39

About bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate

bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate (PubChem CID 139698002) has the molecular formula C72H84F6O10 and a molecular weight of 1223.44 g/mol. Its IUPAC name is bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate.

Molecular Properties

Compound Namebis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate
PubChem CID139698002
Molecular FormulaC72H84F6O10
Molecular Weight1223.44 g/mol
Exact Mass1222.60
IUPAC Namebis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)[C@H](CCCCCCCCCCCC[C@@H](C(=O)Oc4ccc(C(=O)Oc5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)cc4)C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C72H84F6O10/c1-3-5-7-9-19-23-51-83-59-39-27-53(28-40-59)55-31-43-61(44-32-55)85-67(79)57-35-47-63(48-36-57)87-69(81)65(71(73,74)75)25-21-17-15-13-11-12-14-16-18-22-26-66(72(76,77)78)70(82)88-64-49-37-58(38-50-64)68(80)86-62-45-33-56(34-46-62)54-29-41-60(42-30-54)84-52-24-20-10-8-6-4-2/h27-50,65-66H,3-26,51-52H2,1-2H3/t65-,66-/m0/s1
InChIKeyACBANFQHDYCOLC-XDVNEXBFSA-N
XLogP20.49
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.44
LogP ≤ 520.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate?
The IUPAC name of bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate (CID 139698002) is bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate.
What is the SMILES notation for bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate?
The canonical SMILES for bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)[C@H](CCCCCCCCCCCC[C@@H](C(=O)Oc4ccc(C(=O)Oc5ccc(-c6ccc(OCCCCCCCC)cc6)cc5)cc4)C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate?
The InChIKey is ACBANFQHDYCOLC-XDVNEXBFSA-N. The full InChI is InChI=1S/C72H84F6O10/c1-3-5-7-9-19-23-51-83-59-39-27-53(28-40-59)55-31-43-61(44-32-55)85-67(79)57-35-47-63(48-36-57)87-69(81)65(71(73,74)75)25-21-17-15-13-11-12-14-16-18-22-26-66(72(76,77)78)70(82)88-64-49-37-58(38-50-64)68(80)86-62-45-33-56(34-46-62)54-29-41-60(42-30-54)84-52-24-20-10-8-6-4-2/h27-50,65-66H,3-26,51-52H2,1-2H3/t65-,66-/m0/s1.
What are the key properties of bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate?
bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate has a molecular weight of 1223.44 g/mol, XLogP of 20.49, 39 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,15S)-2,15-bis(trifluoromethyl)hexadecanedioate is sourced from PubChem (CID 139698002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).