bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,11S)-2,11-bis(trifluoromethyl)dodecanedioate

C68H76F6O10 — CID 139697991

IUPACbis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,11S)-2,11-bis(trifluoromethyl)dodecanedioate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)[C@H](CCCCCCCC[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/C68H76F6O10/c1-3-5-7-9-15-19-47-79-55-35-23-49(24-36-55)51-27-39-57(40-28-51)81-63(75)53-31-43-59(44-32-53)83-65(77)61(67(69,70)71)21-17-13-11-12-14-18-22-62(68(72,73)74)66(78)84-60-45-33-54(34-46-60)64(76)82-58-41-29-52(30-42-58)50-25-37-56(38-26-50)80-48-20-16-10-8-6-4-2/h23-46,61-62H,3-22,47-48H2,1-2H3/t61-,62-/m0/s1
InChIKeyQKVWCFXJXJLXCG-TVHLTLAGSA-N
MW1167.33 g/mol
LogP18.93
Rot. Bonds35

About bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,11S)-2,11-bis(trifluoromethyl)dodecanedioate

bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,11S)-2,11-bis(trifluoromethyl)dodecanedioate (PubChem CID 139697991) has the molecular formula C68H76F6O10 and a molecular weight of 1167.33 g/mol. Its IUPAC name is bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,11S)-2,11-bis(trifluoromethyl)dodecanedioate.

Molecular Properties

Compound Namebis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,11S)-2,11-bis(trifluoromethyl)dodecanedioate
PubChem CID139697991
Molecular FormulaC68H76F6O10
Molecular Weight1167.33 g/mol
Exact Mass1166.53
IUPAC Namebis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,11S)-2,11-bis(trifluoromethyl)dodecanedioate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)[C@H](CCCCCCCC[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/C68H76F6O10/c1-3-5-7-9-15-19-47-79-55-35-23-49(24-36-55)51-27-39-57(40-28-51)81-63(75)53-31-43-59(44-32-53)83-65(77)61(67(69,70)71)21-17-13-11-12-14-18-22-62(68(72,73)74)66(78)84-60-45-33-54(34-46-60)64(76)82-58-41-29-52(30-42-58)50-25-37-56(38-26-50)80-48-20-16-10-8-6-4-2/h23-46,61-62H,3-22,47-48H2,1-2H3/t61-,62-/m0/s1
InChIKeyQKVWCFXJXJLXCG-TVHLTLAGSA-N
XLogP18.93
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.33
LogP ≤ 518.93
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,11S)-2,11-bis(trifluoromethyl)dodecanedioate?
The IUPAC name of bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,11S)-2,11-bis(trifluoromethyl)dodecanedioate (CID 139697991) is bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,11S)-2,11-bis(trifluoromethyl)dodecanedioate.
What is the SMILES notation for bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,11S)-2,11-bis(trifluoromethyl)dodecanedioate?
The canonical SMILES for bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,11S)-2,11-bis(trifluoromethyl)dodecanedioate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)[C@H](CCCCCCCC[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,11S)-2,11-bis(trifluoromethyl)dodecanedioate?
The InChIKey is QKVWCFXJXJLXCG-TVHLTLAGSA-N. The full InChI is InChI=1S/C68H76F6O10/c1-3-5-7-9-15-19-47-79-55-35-23-49(24-36-55)51-27-39-57(40-28-51)81-63(75)53-31-43-59(44-32-53)83-65(77)61(67(69,70)71)21-17-13-11-12-14-18-22-62(68(72,73)74)66(78)84-60-45-33-54(34-46-60)64(76)82-58-41-29-52(30-42-58)50-25-37-56(38-26-50)80-48-20-16-10-8-6-4-2/h23-46,61-62H,3-22,47-48H2,1-2H3/t61-,62-/m0/s1.
What are the key properties of bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,11S)-2,11-bis(trifluoromethyl)dodecanedioate?
bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,11S)-2,11-bis(trifluoromethyl)dodecanedioate has a molecular weight of 1167.33 g/mol, XLogP of 18.93, 35 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,11S)-2,11-bis(trifluoromethyl)dodecanedioate is sourced from PubChem (CID 139697991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).