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

C19H19FO2 — CID 178183636

IUPACtert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate
SMILESC=Cc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1F
InChIInChI=1S/C19H19FO2/c1-5-13-6-11-16(12-17(13)20)14-7-9-15(10-8-14)18(21)22-19(2,3)4/h5-12H,1H2,2-4H3
InChIKeyHMOFFUHYJQOSEJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP5.09
Rot. Bonds3

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

tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate (PubChem CID 178183636) has the molecular formula C19H19FO2 and a molecular weight of 298.36 g/mol. Its IUPAC name is tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate
PubChem CID178183636
Molecular FormulaC19H19FO2
Molecular Weight298.36 g/mol
Exact Mass298.14
IUPAC Nametert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate
SMILESC=Cc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1F
InChIInChI=1S/C19H19FO2/c1-5-13-6-11-16(12-17(13)20)14-7-9-15(10-8-14)18(21)22-19(2,3)4/h5-12H,1H2,2-4H3
InChIKeyHMOFFUHYJQOSEJ-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-(3-ethenyl-4-methoxyphenyl)benzoate
CID 178183612
tert-butyl 4-(4-ethynyl-3-fluorophenyl)benzoate
CID 178183637
tert-butyl 4-ethenyl-3-hydroxybenzoate
CID 66624692
tert-butyl 4-(2-ethenyl-3-fluorophenyl)benzoate
CID 178183488
tert-butyl 4-(4-formyl-3-methoxyphenyl)benzoate
CID 178183642
(E)-3-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 135374941
tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate
CID 178183576
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl azulene-5-carboxylate
CID 67371592
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 2-ethenyl-5-methoxybenzoate
CID 172649027
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate?
The IUPAC name of tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate (CID 178183636) is tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate.
What is the SMILES notation for tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate?
The canonical SMILES for tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate is C=Cc1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2)cc1F.
What is the InChIKey of tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate?
The InChIKey is HMOFFUHYJQOSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO2/c1-5-13-6-11-16(12-17(13)20)14-7-9-15(10-8-14)18(21)22-19(2,3)4/h5-12H,1H2,2-4H3.
What are the key properties of tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate?
tert-butyl 4-(4-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-(4-ethenyl-3-fluorophenyl)benzoate is sourced from PubChem (CID 178183636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).