[3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate

C58H51ClF2O8 — CID 102466790

IUPAC[3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4cc(Cl)cc(OC(=O)c5ccc(OC(=O)c6ccc(-c7ccc(CCCCCC)cc7)cc6)c(F)c5)c4)cc3F)cc2)cc1
InChIInChI=1S/C58H51ClF2O8/c1-3-5-7-9-11-38-13-17-40(18-14-38)42-21-25-44(26-22-42)55(62)68-53-31-29-46(33-51(53)60)57(64)66-49-35-48(59)36-50(37-49)67-58(65)47-30-32-54(52(61)34-47)69-56(63)45-27-23-43(24-28-45)41-19-15-39(16-20-41)12-10-8-6-4-2/h13-37H,3-12H2,1-2H3
InChIKeyHDCXZUKZRDDYRV-UHFFFAOYSA-N
MW949.49 g/mol
LogP15.07
Rot. Bonds20

About [3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate

[3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate (PubChem CID 102466790) has the molecular formula C58H51ClF2O8 and a molecular weight of 949.49 g/mol. Its IUPAC name is [3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name[3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
PubChem CID102466790
Molecular FormulaC58H51ClF2O8
Molecular Weight949.49 g/mol
Exact Mass948.32
IUPAC Name[3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4cc(Cl)cc(OC(=O)c5ccc(OC(=O)c6ccc(-c7ccc(CCCCCC)cc7)cc6)c(F)c5)c4)cc3F)cc2)cc1
InChIInChI=1S/C58H51ClF2O8/c1-3-5-7-9-11-38-13-17-40(18-14-38)42-21-25-44(26-22-42)55(62)68-53-31-29-46(33-51(53)60)57(64)66-49-35-48(59)36-50(37-49)67-58(65)47-30-32-54(52(61)34-47)69-56(63)45-27-23-43(24-28-45)41-19-15-39(16-20-41)12-10-8-6-4-2/h13-37H,3-12H2,1-2H3
InChIKeyHDCXZUKZRDDYRV-UHFFFAOYSA-N
XLogP15.07
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.49
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid
CID 139666010
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate
CID 19846990
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
[3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate
CID 102014294
(4-pentylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate
CID 19846851
[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-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate?
The IUPAC name of [3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate (CID 102466790) is [3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for [3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate?
The canonical SMILES for [3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate is CCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4cc(Cl)cc(OC(=O)c5ccc(OC(=O)c6ccc(-c7ccc(CCCCCC)cc7)cc6)c(F)c5)c4)cc3F)cc2)cc1.
What is the InChIKey of [3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate?
The InChIKey is HDCXZUKZRDDYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H51ClF2O8/c1-3-5-7-9-11-38-13-17-40(18-14-38)42-21-25-44(26-22-42)55(62)68-53-31-29-46(33-51(53)60)57(64)66-49-35-48(59)36-50(37-49)67-58(65)47-30-32-54(52(61)34-47)69-56(63)45-27-23-43(24-28-45)41-19-15-39(16-20-41)12-10-8-6-4-2/h13-37H,3-12H2,1-2H3.
What are the key properties of [3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate?
[3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate has a molecular weight of 949.49 g/mol, XLogP of 15.07, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 102466790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).