(4-ethylphenyl) 2-(bromomethyl)but-2-enoate

C13H15BrO2 — CID 71373207

IUPAC(4-ethylphenyl) 2-(bromomethyl)but-2-enoate
SMILESCC=C(CBr)C(=O)Oc1ccc(CC)cc1
InChIInChI=1S/C13H15BrO2/c1-3-10-5-7-12(8-6-10)16-13(15)11(4-2)9-14/h4-8H,3,9H2,1-2H3
InChIKeyFZXGJFJYVSRPBK-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.50
Rot. Bonds4

About (4-ethylphenyl) 2-(bromomethyl)but-2-enoate

(4-ethylphenyl) 2-(bromomethyl)but-2-enoate (PubChem CID 71373207) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is (4-ethylphenyl) 2-(bromomethyl)but-2-enoate.

Molecular Properties

Compound Name(4-ethylphenyl) 2-(bromomethyl)but-2-enoate
PubChem CID71373207
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name(4-ethylphenyl) 2-(bromomethyl)but-2-enoate
SMILESCC=C(CBr)C(=O)Oc1ccc(CC)cc1
InChIInChI=1S/C13H15BrO2/c1-3-10-5-7-12(8-6-10)16-13(15)11(4-2)9-14/h4-8H,3,9H2,1-2H3
InChIKeyFZXGJFJYVSRPBK-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 2-(bromomethyl)but-2-enoate?
The IUPAC name of (4-ethylphenyl) 2-(bromomethyl)but-2-enoate (CID 71373207) is (4-ethylphenyl) 2-(bromomethyl)but-2-enoate.
What is the SMILES notation for (4-ethylphenyl) 2-(bromomethyl)but-2-enoate?
The canonical SMILES for (4-ethylphenyl) 2-(bromomethyl)but-2-enoate is CC=C(CBr)C(=O)Oc1ccc(CC)cc1.
What is the InChIKey of (4-ethylphenyl) 2-(bromomethyl)but-2-enoate?
The InChIKey is FZXGJFJYVSRPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-3-10-5-7-12(8-6-10)16-13(15)11(4-2)9-14/h4-8H,3,9H2,1-2H3.
What are the key properties of (4-ethylphenyl) 2-(bromomethyl)but-2-enoate?
(4-ethylphenyl) 2-(bromomethyl)but-2-enoate has a molecular weight of 283.16 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 2-(bromomethyl)but-2-enoate is sourced from PubChem (CID 71373207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).