[4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate

C61H54F6O6S2 — CID 23113279

IUPAC[4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate
SMILESCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc4c(C5=C(c6c(C)sc7cc(C(=O)Oc8ccc(-c9ccc(OCCCCCC)cc9)cc8)ccc67)C(F)(F)C(F)(F)C5(F)F)c(C)sc4c3)cc2)cc1
InChIInChI=1S/C61H54F6O6S2/c1-5-7-9-11-33-70-45-23-13-39(14-24-45)41-17-27-47(28-18-41)72-57(68)43-21-31-49-51(35-43)74-37(3)53(49)55-56(60(64,65)61(66,67)59(55,62)63)54-38(4)75-52-36-44(22-32-50(52)54)58(69)73-48-29-19-42(20-30-48)40-15-25-46(26-16-40)71-34-12-10-8-6-2/h13-32,35-36H,5-12,33-34H2,1-4H3
InChIKeyGWCQZZLHMADHCL-UHFFFAOYSA-N
MW1061.22 g/mol
LogP18.25
Rot. Bonds20

About [4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate

[4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate (PubChem CID 23113279) has the molecular formula C61H54F6O6S2 and a molecular weight of 1061.22 g/mol. Its IUPAC name is [4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Name[4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate
PubChem CID23113279
Molecular FormulaC61H54F6O6S2
Molecular Weight1061.22 g/mol
Exact Mass1060.33
IUPAC Name[4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate
SMILESCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc4c(C5=C(c6c(C)sc7cc(C(=O)Oc8ccc(-c9ccc(OCCCCCC)cc9)cc8)ccc67)C(F)(F)C(F)(F)C5(F)F)c(C)sc4c3)cc2)cc1
InChIInChI=1S/C61H54F6O6S2/c1-5-7-9-11-33-70-45-23-13-39(14-24-45)41-17-27-47(28-18-41)72-57(68)43-21-31-49-51(35-43)74-37(3)53(49)55-56(60(64,65)61(66,67)59(55,62)63)54-38(4)75-52-36-44(22-32-50(52)54)58(69)73-48-29-19-42(20-30-48)40-15-25-46(26-16-40)71-34-12-10-8-6-2/h13-32,35-36H,5-12,33-34H2,1-4H3
InChIKeyGWCQZZLHMADHCL-UHFFFAOYSA-N
XLogP18.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.22
LogP ≤ 518.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate?
The IUPAC name of [4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate (CID 23113279) is [4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate.
What is the SMILES notation for [4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate?
The canonical SMILES for [4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate is CCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc4c(C5=C(c6c(C)sc7cc(C(=O)Oc8ccc(-c9ccc(OCCCCCC)cc9)cc8)ccc67)C(F)(F)C(F)(F)C5(F)F)c(C)sc4c3)cc2)cc1.
What is the InChIKey of [4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate?
The InChIKey is GWCQZZLHMADHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H54F6O6S2/c1-5-7-9-11-33-70-45-23-13-39(14-24-45)41-17-27-47(28-18-41)72-57(68)43-21-31-49-51(35-43)74-37(3)53(49)55-56(60(64,65)61(66,67)59(55,62)63)54-38(4)75-52-36-44(22-32-50(52)54)58(69)73-48-29-19-42(20-30-48)40-15-25-46(26-16-40)71-34-12-10-8-6-2/h13-32,35-36H,5-12,33-34H2,1-4H3.
What are the key properties of [4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate?
[4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate has a molecular weight of 1061.22 g/mol, XLogP of 18.25, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hexoxyphenyl)phenyl] 3-[3,3,4,4,5,5-hexafluoro-2-[6-[4-(4-hexoxyphenyl)phenoxy]carbonyl-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 23113279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).