ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate

C15H17BrO2 — CID 46184019

IUPACethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate
SMILESC=CCC/C(=C\c1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C15H17BrO2/c1-3-5-6-13(15(17)18-4-2)11-12-7-9-14(16)10-8-12/h3,7-11H,1,4-6H2,2H3/b13-11+
InChIKeyCGRKZMGLYUSBFN-ACCUITESSA-N
MW309.20 g/mol
LogP4.36
Rot. Bonds6

About ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate

ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate (PubChem CID 46184019) has the molecular formula C15H17BrO2 and a molecular weight of 309.20 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate
PubChem CID46184019
Molecular FormulaC15H17BrO2
Molecular Weight309.20 g/mol
Exact Mass308.04
IUPAC Nameethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate
SMILESC=CCC/C(=C\c1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C15H17BrO2/c1-3-5-6-13(15(17)18-4-2)11-12-7-9-14(16)10-8-12/h3,7-11H,1,4-6H2,2H3/b13-11+
InChIKeyCGRKZMGLYUSBFN-ACCUITESSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate?
The IUPAC name of ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate (CID 46184019) is ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate.
What is the SMILES notation for ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate?
The canonical SMILES for ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate is C=CCC/C(=C\c1ccc(Br)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate?
The InChIKey is CGRKZMGLYUSBFN-ACCUITESSA-N. The full InChI is InChI=1S/C15H17BrO2/c1-3-5-6-13(15(17)18-4-2)11-12-7-9-14(16)10-8-12/h3,7-11H,1,4-6H2,2H3/b13-11+.
What are the key properties of ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate?
ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate has a molecular weight of 309.20 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate is sourced from PubChem (CID 46184019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).