(2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate

C45H51F5O8 — CID 43835995

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate
SMILESCCCCCCCCOc1ccc(OCCOc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)cc2C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C45H51F5O8/c1-3-5-7-9-11-13-25-53-32-17-15-31(16-18-32)44(51)58-35-23-24-38(36(29-35)45(52)57-30-37-39(46)41(48)43(50)42(49)40(37)47)56-28-27-55-34-21-19-33(20-22-34)54-26-14-12-10-8-6-4-2/h15-24,29H,3-14,25-28,30H2,1-2H3
InChIKeyFEWQFJLCAJZRAO-UHFFFAOYSA-N
MW814.88 g/mol
LogP11.89
Rot. Bonds26

About (2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate

(2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate (PubChem CID 43835995) has the molecular formula C45H51F5O8 and a molecular weight of 814.88 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate
PubChem CID43835995
Molecular FormulaC45H51F5O8
Molecular Weight814.88 g/mol
Exact Mass814.35
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate
SMILESCCCCCCCCOc1ccc(OCCOc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)cc2C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C45H51F5O8/c1-3-5-7-9-11-13-25-53-32-17-15-31(16-18-32)44(51)58-35-23-24-38(36(29-35)45(52)57-30-37-39(46)41(48)43(50)42(49)40(37)47)56-28-27-55-34-21-19-33(20-22-34)54-26-14-12-10-8-6-4-2/h15-24,29H,3-14,25-28,30H2,1-2H3
InChIKeyFEWQFJLCAJZRAO-UHFFFAOYSA-N
XLogP11.89
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.88
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate with MolForge

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Related Compounds

[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate
CID 101166363
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 91941191
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate
CID 91941188
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102000231
[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102090337

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate (CID 43835995) is (2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate is CCCCCCCCOc1ccc(OCCOc2ccc(OC(=O)c3ccc(OCCCCCCCC)cc3)cc2C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate?
The InChIKey is FEWQFJLCAJZRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51F5O8/c1-3-5-7-9-11-13-25-53-32-17-15-31(16-18-32)44(51)58-35-23-24-38(36(29-35)45(52)57-30-37-39(46)41(48)43(50)42(49)40(37)47)56-28-27-55-34-21-19-33(20-22-34)54-26-14-12-10-8-6-4-2/h15-24,29H,3-14,25-28,30H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate?
(2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate has a molecular weight of 814.88 g/mol, XLogP of 11.89, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 5-(4-octoxybenzoyl)oxy-2-[2-(4-octoxyphenoxy)ethoxy]benzoate is sourced from PubChem (CID 43835995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).