bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate

C72H57F3O6 — CID 90964209

IUPACbis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate
SMILESC#CCCc1ccc(C(=O)Oc2ccc(-c3ccc(C)cc3)cc2)c(F)c1.C#CCCc1ccc(OC(=O)c2ccc(-c3ccc(C)cc3)cc2)c(F)c1.C#CCCc1ccc(OC(=O)c2ccc(-c3ccc(C)cc3)cc2)c(F)c1
InChIInChI=1S/3C24H19FO2/c2*1-3-4-5-18-8-15-23(22(25)16-18)27-24(26)21-13-11-20(12-14-21)19-9-6-17(2)7-10-19;1-3-4-5-18-8-15-22(23(25)16-18)24(26)27-21-13-11-20(12-14-21)19-9-6-17(2)7-10-19/h3*1,6-16H,4-5H2,2H3
InChIKeyRUHFXNVDVLUZAL-UHFFFAOYSA-N
MW1075.24 g/mol
LogP16.76
Rot. Bonds15

About bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate

bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate (PubChem CID 90964209) has the molecular formula C72H57F3O6 and a molecular weight of 1075.24 g/mol. Its IUPAC name is bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate.

Molecular Properties

Compound Namebis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate
PubChem CID90964209
Molecular FormulaC72H57F3O6
Molecular Weight1075.24 g/mol
Exact Mass1074.41
IUPAC Namebis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate
SMILESC#CCCc1ccc(C(=O)Oc2ccc(-c3ccc(C)cc3)cc2)c(F)c1.C#CCCc1ccc(OC(=O)c2ccc(-c3ccc(C)cc3)cc2)c(F)c1.C#CCCc1ccc(OC(=O)c2ccc(-c3ccc(C)cc3)cc2)c(F)c1
InChIInChI=1S/3C24H19FO2/c2*1-3-4-5-18-8-15-23(22(25)16-18)27-24(26)21-13-11-20(12-14-21)19-9-6-17(2)7-10-19;1-3-4-5-18-8-15-22(23(25)16-18)24(26)27-21-13-11-20(12-14-21)19-9-6-17(2)7-10-19/h3*1,6-16H,4-5H2,2H3
InChIKeyRUHFXNVDVLUZAL-UHFFFAOYSA-N
XLogP16.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.24
LogP ≤ 516.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-but-3-ynylphenyl)-2-fluorophenyl] 4-methylbenzoate
CID 20663280
[4-(4-but-3-ynylphenyl)-3-fluorophenyl] 4-methylbenzoate
CID 20663281
(3-fluoro-4-methylphenyl) 4-(4-but-3-ynylphenyl)benzoate
CID 20663238
propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
CID 54299052
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-[4-(2-hydroxybut-3-ynyl)phenyl]phenyl] 4-methylbenzoate
CID 20663270
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate
CID 102093369
[4-(5-propyl-2-pyridinyl)phenyl] 2-fluoro-4-propylbenzoate
CID 19859398

Frequently Asked Questions

What is the IUPAC name of bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate?
The IUPAC name of bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate (CID 90964209) is bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate.
What is the SMILES notation for bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate?
The canonical SMILES for bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate is C#CCCc1ccc(C(=O)Oc2ccc(-c3ccc(C)cc3)cc2)c(F)c1.C#CCCc1ccc(OC(=O)c2ccc(-c3ccc(C)cc3)cc2)c(F)c1.C#CCCc1ccc(OC(=O)c2ccc(-c3ccc(C)cc3)cc2)c(F)c1.
What is the InChIKey of bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate?
The InChIKey is RUHFXNVDVLUZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H19FO2/c2*1-3-4-5-18-8-15-23(22(25)16-18)27-24(26)21-13-11-20(12-14-21)19-9-6-17(2)7-10-19;1-3-4-5-18-8-15-22(23(25)16-18)24(26)27-21-13-11-20(12-14-21)19-9-6-17(2)7-10-19/h3*1,6-16H,4-5H2,2H3.
What are the key properties of bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate?
bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate has a molecular weight of 1075.24 g/mol, XLogP of 16.76, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate is sourced from PubChem (CID 90964209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).