tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate

C19H19BrO2 — CID 18647963

IUPACtert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(/C=C\c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H19BrO2/c1-19(2,3)22-18(21)16-10-6-14(7-11-16)4-5-15-8-12-17(20)13-9-15/h4-13H,1-3H3/b5-4-
InChIKeyHLPPQEKRERDOGL-PLNGDYQASA-N
MW359.26 g/mol
LogP5.57
Rot. Bonds3

About tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate

tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate (PubChem CID 18647963) has the molecular formula C19H19BrO2 and a molecular weight of 359.26 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
PubChem CID18647963
Molecular FormulaC19H19BrO2
Molecular Weight359.26 g/mol
Exact Mass358.06
IUPAC Nametert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(/C=C\c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H19BrO2/c1-19(2,3)22-18(21)16-10-6-14(7-11-16)4-5-15-8-12-17(20)13-9-15/h4-13H,1-3H3/b5-4-
InChIKeyHLPPQEKRERDOGL-PLNGDYQASA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.26
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
tert-butyl 2-(4-bromophenyl)but-2-enoate
CID 174602694
tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496655
tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
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tert-butyl 4-isocyanobenzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate?
The IUPAC name of tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate (CID 18647963) is tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate?
The canonical SMILES for tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate is CC(C)(C)OC(=O)c1ccc(/C=C\c2ccc(Br)cc2)cc1.
What is the InChIKey of tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate?
The InChIKey is HLPPQEKRERDOGL-PLNGDYQASA-N. The full InChI is InChI=1S/C19H19BrO2/c1-19(2,3)22-18(21)16-10-6-14(7-11-16)4-5-15-8-12-17(20)13-9-15/h4-13H,1-3H3/b5-4-.
What are the key properties of tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate?
tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate has a molecular weight of 359.26 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate is sourced from PubChem (CID 18647963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).