tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate

C19H17FO2 — CID 178183637

IUPACtert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate
SMILESC#Cc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1F
InChIInChI=1S/C19H17FO2/c1-5-13-6-11-16(12-17(13)20)14-7-9-15(10-8-14)18(21)22-19(2,3)4/h1,6-12H,2-4H3
InChIKeyNXQGSGFQJZPUIP-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.43
Rot. Bonds2

About tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate

tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate (PubChem CID 178183637) has the molecular formula C19H17FO2 and a molecular weight of 296.34 g/mol. Its IUPAC name is tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate
PubChem CID178183637
Molecular FormulaC19H17FO2
Molecular Weight296.34 g/mol
Exact Mass296.12
IUPAC Nametert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate
SMILESC#Cc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1F
InChIInChI=1S/C19H17FO2/c1-5-13-6-11-16(12-17(13)20)14-7-9-15(10-8-14)18(21)22-19(2,3)4/h1,6-12H,2-4H3
InChIKeyNXQGSGFQJZPUIP-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate?
The IUPAC name of tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate (CID 178183637) is tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate.
What is the SMILES notation for tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate?
The canonical SMILES for tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate is C#Cc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1F.
What is the InChIKey of tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate?
The InChIKey is NXQGSGFQJZPUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO2/c1-5-13-6-11-16(12-17(13)20)14-7-9-15(10-8-14)18(21)22-19(2,3)4/h1,6-12H,2-4H3.
What are the key properties of tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate?
tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate has a molecular weight of 296.34 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate is sourced from PubChem (CID 178183637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).