bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,14S)-2,14-bis(trifluoromethyl)pentadecanedioate

C71H82F6O10 — CID 139697997

IUPACbis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,14S)-2,14-bis(trifluoromethyl)pentadecanedioate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)[C@H](CCCCCCCCCCC[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/C71H82F6O10/c1-3-5-7-9-18-22-50-82-58-38-26-52(27-39-58)54-30-42-60(43-31-54)84-66(78)56-34-46-62(47-35-56)86-68(80)64(70(72,73)74)24-20-16-14-12-11-13-15-17-21-25-65(71(75,76)77)69(81)87-63-48-36-57(37-49-63)67(79)85-61-44-32-55(33-45-61)53-28-40-59(41-29-53)83-51-23-19-10-8-6-4-2/h26-49,64-65H,3-25,50-51H2,1-2H3/t64-,65-/m0/s1
InChIKeyHPTQRYYZBYHKBN-BJXUADKWSA-N
MW1209.41 g/mol
LogP20.10
Rot. Bonds38

About bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,14S)-2,14-bis(trifluoromethyl)pentadecanedioate

bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,14S)-2,14-bis(trifluoromethyl)pentadecanedioate (PubChem CID 139697997) has the molecular formula C71H82F6O10 and a molecular weight of 1209.41 g/mol. Its IUPAC name is bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,14S)-2,14-bis(trifluoromethyl)pentadecanedioate.

Molecular Properties

Compound Namebis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,14S)-2,14-bis(trifluoromethyl)pentadecanedioate
PubChem CID139697997
Molecular FormulaC71H82F6O10
Molecular Weight1209.41 g/mol
Exact Mass1208.58
IUPAC Namebis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,14S)-2,14-bis(trifluoromethyl)pentadecanedioate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)[C@H](CCCCCCCCCCC[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/C71H82F6O10/c1-3-5-7-9-18-22-50-82-58-38-26-52(27-39-58)54-30-42-60(43-31-54)84-66(78)56-34-46-62(47-35-56)86-68(80)64(70(72,73)74)24-20-16-14-12-11-13-15-17-21-25-65(71(75,76)77)69(81)87-63-48-36-57(37-49-63)67(79)85-61-44-32-55(33-45-61)53-28-40-59(41-29-53)83-51-23-19-10-8-6-4-2/h26-49,64-65H,3-25,50-51H2,1-2H3/t64-,65-/m0/s1
InChIKeyHPTQRYYZBYHKBN-BJXUADKWSA-N
XLogP20.10
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.41
LogP ≤ 520.10
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,14S)-2,14-bis(trifluoromethyl)pentadecanedioate?
The IUPAC name of bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,14S)-2,14-bis(trifluoromethyl)pentadecanedioate (CID 139697997) is bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,14S)-2,14-bis(trifluoromethyl)pentadecanedioate.
What is the SMILES notation for bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,14S)-2,14-bis(trifluoromethyl)pentadecanedioate?
The canonical SMILES for bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,14S)-2,14-bis(trifluoromethyl)pentadecanedioate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)[C@H](CCCCCCCCCCC[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,14S)-2,14-bis(trifluoromethyl)pentadecanedioate?
The InChIKey is HPTQRYYZBYHKBN-BJXUADKWSA-N. The full InChI is InChI=1S/C71H82F6O10/c1-3-5-7-9-18-22-50-82-58-38-26-52(27-39-58)54-30-42-60(43-31-54)84-66(78)56-34-46-62(47-35-56)86-68(80)64(70(72,73)74)24-20-16-14-12-11-13-15-17-21-25-65(71(75,76)77)69(81)87-63-48-36-57(37-49-63)67(79)85-61-44-32-55(33-45-61)53-28-40-59(41-29-53)83-51-23-19-10-8-6-4-2/h26-49,64-65H,3-25,50-51H2,1-2H3/t64-,65-/m0/s1.
What are the key properties of bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,14S)-2,14-bis(trifluoromethyl)pentadecanedioate?
bis[4-[4-(4-octoxyphenyl)phenoxy]carbonylphenyl] (2S,14S)-2,14-bis(trifluoromethyl)pentadecanedioate has a molecular weight of 1209.41 g/mol, XLogP of 20.10, 38 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,14S)-2,14-bis(trifluoromethyl)pentadecanedioate is sourced from PubChem (CID 139697997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).