tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate

C19H19FO2 — CID 178183488

IUPACtert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate
SMILESC=Cc1c(F)cccc1-c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H19FO2/c1-5-15-16(7-6-8-17(15)20)13-9-11-14(12-10-13)18(21)22-19(2,3)4/h5-12H,1H2,2-4H3
InChIKeyHBBXNCBEPHTNKB-UHFFFAOYSA-N
MW298.36 g/mol
LogP5.09
Rot. Bonds3

About tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate

tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate (PubChem CID 178183488) has the molecular formula C19H19FO2 and a molecular weight of 298.36 g/mol. Its IUPAC name is tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate
PubChem CID178183488
Molecular FormulaC19H19FO2
Molecular Weight298.36 g/mol
Exact Mass298.14
IUPAC Nametert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate
SMILESC=Cc1c(F)cccc1-c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H19FO2/c1-5-15-16(7-6-8-17(15)20)13-9-11-14(12-10-13)18(21)22-19(2,3)4/h5-12H,1H2,2-4H3
InChIKeyHBBXNCBEPHTNKB-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.36
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate
CID 178183636
tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014
tert-butyl 4-(2-methoxyphenyl)benzoate
CID 134941633
tert-butyl 4-(2-formyl-3-phenylmethoxyphenyl)benzoate
CID 178183494
tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate
CID 178183491
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl 4-(3-ethoxy-2-ethynylphenyl)benzoate
CID 178183501
tert-butyl 2-ethenyl-3-methylbenzoate
CID 172648999
ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate
CID 102026387
tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate
CID 178183576

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate?
The IUPAC name of tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate (CID 178183488) is tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate.
What is the SMILES notation for tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate?
The canonical SMILES for tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate is C=Cc1c(F)cccc1-c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate?
The InChIKey is HBBXNCBEPHTNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO2/c1-5-15-16(7-6-8-17(15)20)13-9-11-14(12-10-13)18(21)22-19(2,3)4/h5-12H,1H2,2-4H3.
What are the key properties of tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate?
tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate has a molecular weight of 298.36 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate is sourced from PubChem (CID 178183488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).