[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate

C56H64F2O9 — CID 101353953

IUPAC[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate
SMILESCCCCCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)c(F)c5)cc4F)c3)cc2)cc1
InChIInChI=1S/C56H64F2O9/c1-3-5-7-9-11-13-14-15-17-19-22-41-25-27-42(28-26-41)53(59)64-45-32-29-43(30-33-45)54(60)65-46-23-21-24-47(39-46)67-56(62)49-35-34-48(40-50(49)57)66-55(61)44-31-36-52(51(58)38-44)63-37-20-18-16-12-10-8-6-4-2/h21,23-36,38-40H,3-20,22,37H2,1-2H3
InChIKeyBCUGQEDEJLLKFH-UHFFFAOYSA-N
MW919.12 g/mol
LogP14.82
Rot. Bonds29

About [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate

[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate (PubChem CID 101353953) has the molecular formula C56H64F2O9 and a molecular weight of 919.12 g/mol. Its IUPAC name is [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate.

Molecular Properties

Compound Name[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate
PubChem CID101353953
Molecular FormulaC56H64F2O9
Molecular Weight919.12 g/mol
Exact Mass918.45
IUPAC Name[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate
SMILESCCCCCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)c(F)c5)cc4F)c3)cc2)cc1
InChIInChI=1S/C56H64F2O9/c1-3-5-7-9-11-13-14-15-17-19-22-41-25-27-42(28-26-41)53(59)64-45-32-29-43(30-33-45)54(60)65-46-23-21-24-47(39-46)67-56(62)49-35-34-48(40-50(49)57)66-55(61)44-31-36-52(51(58)38-44)63-37-20-18-16-12-10-8-6-4-2/h21,23-36,38-40H,3-20,22,37H2,1-2H3
InChIKeyBCUGQEDEJLLKFH-UHFFFAOYSA-N
XLogP14.82
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.12
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate
CID 101353951
[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
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
[4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate
CID 102274779
[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101334399
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102216477
[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 101239592
[2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101116761

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate?
The IUPAC name of [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate (CID 101353953) is [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate.
What is the SMILES notation for [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate?
The canonical SMILES for [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate is CCCCCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCC)c(F)c5)cc4F)c3)cc2)cc1.
What is the InChIKey of [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate?
The InChIKey is BCUGQEDEJLLKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64F2O9/c1-3-5-7-9-11-13-14-15-17-19-22-41-25-27-42(28-26-41)53(59)64-45-32-29-43(30-33-45)54(60)65-46-23-21-24-47(39-46)67-56(62)49-35-34-48(40-50(49)57)66-55(61)44-31-36-52(51(58)38-44)63-37-20-18-16-12-10-8-6-4-2/h21,23-36,38-40H,3-20,22,37H2,1-2H3.
What are the key properties of [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate?
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate has a molecular weight of 919.12 g/mol, XLogP of 14.82, 29 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate is sourced from PubChem (CID 101353953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).