1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate

C40H41F11O9 — CID 153445111

IUPAC1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate
SMILESCCC(C)C(=O)OCCOc1ccc(C(c2ccc(OCCOC(=O)C(CC)CC(C)C(=O)OCCOc3c(F)c(F)c(F)c(F)c3F)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C40H41F11O9/c1-5-22(3)35(52)58-18-15-55-27-11-7-25(8-12-27)38(39(46,47)48,40(49,50)51)26-9-13-28(14-10-26)56-16-19-60-37(54)24(6-2)21-23(4)36(53)59-20-17-57-34-32(44)30(42)29(41)31(43)33(34)45/h7-14,22-24H,5-6,15-21H2,1-4H3
InChIKeyPTPHTRUMFLGDAD-UHFFFAOYSA-N
MW874.74 g/mol
LogP9.36
Rot. Bonds21

About 1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate

1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate (PubChem CID 153445111) has the molecular formula C40H41F11O9 and a molecular weight of 874.74 g/mol. Its IUPAC name is 1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate.

Molecular Properties

Compound Name1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate
PubChem CID153445111
Molecular FormulaC40H41F11O9
Molecular Weight874.74 g/mol
Exact Mass874.26
IUPAC Name1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate
SMILESCCC(C)C(=O)OCCOc1ccc(C(c2ccc(OCCOC(=O)C(CC)CC(C)C(=O)OCCOc3c(F)c(F)c(F)c(F)c3F)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C40H41F11O9/c1-5-22(3)35(52)58-18-15-55-27-11-7-25(8-12-27)38(39(46,47)48,40(49,50)51)26-9-13-28(14-10-26)56-16-19-60-37(54)24(6-2)21-23(4)36(53)59-20-17-57-34-32(44)30(42)29(41)31(43)33(34)45/h7-14,22-24H,5-6,15-21H2,1-4H3
InChIKeyPTPHTRUMFLGDAD-UHFFFAOYSA-N
XLogP9.36
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.74
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate?
The IUPAC name of 1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate (CID 153445111) is 1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate.
What is the SMILES notation for 1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate?
The canonical SMILES for 1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate is CCC(C)C(=O)OCCOc1ccc(C(c2ccc(OCCOC(=O)C(CC)CC(C)C(=O)OCCOc3c(F)c(F)c(F)c(F)c3F)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate?
The InChIKey is PTPHTRUMFLGDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F11O9/c1-5-22(3)35(52)58-18-15-55-27-11-7-25(8-12-27)38(39(46,47)48,40(49,50)51)26-9-13-28(14-10-26)56-16-19-60-37(54)24(6-2)21-23(4)36(53)59-20-17-57-34-32(44)30(42)29(41)31(43)33(34)45/h7-14,22-24H,5-6,15-21H2,1-4H3.
What are the key properties of 1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate?
1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate has a molecular weight of 874.74 g/mol, XLogP of 9.36, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 5-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] 2-ethyl-4-methylpentanedioate is sourced from PubChem (CID 153445111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).