(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate

C24H15F5O2 — CID 22886764

IUPAC(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate
SMILESCCCc1ccc(C#Cc2cc(F)c(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C24H15F5O2/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-18(25)22(19(26)11-16)24(30)31-17-12-20(27)23(29)21(28)13-17/h4-7,10-13H,2-3H2,1H3
InChIKeyFPTOPWWWMIGGAZ-UHFFFAOYSA-N
MW430.37 g/mol
LogP5.95
Rot. Bonds4

About (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate

(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate (PubChem CID 22886764) has the molecular formula C24H15F5O2 and a molecular weight of 430.37 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate
PubChem CID22886764
Molecular FormulaC24H15F5O2
Molecular Weight430.37 g/mol
Exact Mass430.10
IUPAC Name(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate
SMILESCCCc1ccc(C#Cc2cc(F)c(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C24H15F5O2/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-18(25)22(19(26)11-16)24(30)31-17-12-20(27)23(29)21(28)13-17/h4-7,10-13H,2-3H2,1H3
InChIKeyFPTOPWWWMIGGAZ-UHFFFAOYSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate (CID 22886764) is (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate is CCCc1ccc(C#Cc2cc(F)c(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate?
The InChIKey is FPTOPWWWMIGGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F5O2/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-18(25)22(19(26)11-16)24(30)31-17-12-20(27)23(29)21(28)13-17/h4-7,10-13H,2-3H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate?
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate has a molecular weight of 430.37 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate is sourced from PubChem (CID 22886764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).