tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate

C19H19ClO2 — CID 178183576

IUPACtert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate
SMILESC=Cc1cc(Cl)cc(-c2ccc(C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C19H19ClO2/c1-5-13-10-16(12-17(20)11-13)14-6-8-15(9-7-14)18(21)22-19(2,3)4/h5-12H,1H2,2-4H3
InChIKeyZYRIBMKOQGBWPJ-UHFFFAOYSA-N
MW314.81 g/mol
LogP5.61
Rot. Bonds3

About tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate

tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate (PubChem CID 178183576) has the molecular formula C19H19ClO2 and a molecular weight of 314.81 g/mol. Its IUPAC name is tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate
PubChem CID178183576
Molecular FormulaC19H19ClO2
Molecular Weight314.81 g/mol
Exact Mass314.11
IUPAC Nametert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate
SMILESC=Cc1cc(Cl)cc(-c2ccc(C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C19H19ClO2/c1-5-13-10-16(12-17(20)11-13)14-6-8-15(9-7-14)18(21)22-19(2,3)4/h5-12H,1H2,2-4H3
InChIKeyZYRIBMKOQGBWPJ-UHFFFAOYSA-N
XLogP5.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.81
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate?
The IUPAC name of tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate (CID 178183576) is tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate.
What is the SMILES notation for tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate?
The canonical SMILES for tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate is C=Cc1cc(Cl)cc(-c2ccc(C(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate?
The InChIKey is ZYRIBMKOQGBWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO2/c1-5-13-10-16(12-17(20)11-13)14-6-8-15(9-7-14)18(21)22-19(2,3)4/h5-12H,1H2,2-4H3.
What are the key properties of tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate?
tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate has a molecular weight of 314.81 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate is sourced from PubChem (CID 178183576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).