ethyl (E)-2-benzoyl-4-bromopent-2-enoate

C14H15BrO3 — CID 134890203

IUPACethyl (E)-2-benzoyl-4-bromopent-2-enoate
SMILESCCOC(=O)/C(=C/C(C)Br)C(=O)c1ccccc1
InChIInChI=1S/C14H15BrO3/c1-3-18-14(17)12(9-10(2)15)13(16)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b12-9+
InChIKeyMZRQEVNHXFBJDP-FMIVXFBMSA-N
MW311.18 g/mol
LogP3.14
Rot. Bonds5

About ethyl (E)-2-benzoyl-4-bromopent-2-enoate

ethyl (E)-2-benzoyl-4-bromopent-2-enoate (PubChem CID 134890203) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is ethyl (E)-2-benzoyl-4-bromopent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-benzoyl-4-bromopent-2-enoate
PubChem CID134890203
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Nameethyl (E)-2-benzoyl-4-bromopent-2-enoate
SMILESCCOC(=O)/C(=C/C(C)Br)C(=O)c1ccccc1
InChIInChI=1S/C14H15BrO3/c1-3-18-14(17)12(9-10(2)15)13(16)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b12-9+
InChIKeyMZRQEVNHXFBJDP-FMIVXFBMSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-benzoyl-4-bromopent-2-enoate?
The IUPAC name of ethyl (E)-2-benzoyl-4-bromopent-2-enoate (CID 134890203) is ethyl (E)-2-benzoyl-4-bromopent-2-enoate.
What is the SMILES notation for ethyl (E)-2-benzoyl-4-bromopent-2-enoate?
The canonical SMILES for ethyl (E)-2-benzoyl-4-bromopent-2-enoate is CCOC(=O)/C(=C/C(C)Br)C(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-benzoyl-4-bromopent-2-enoate?
The InChIKey is MZRQEVNHXFBJDP-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-3-18-14(17)12(9-10(2)15)13(16)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b12-9+.
What are the key properties of ethyl (E)-2-benzoyl-4-bromopent-2-enoate?
ethyl (E)-2-benzoyl-4-bromopent-2-enoate has a molecular weight of 311.18 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-benzoyl-4-bromopent-2-enoate is sourced from PubChem (CID 134890203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).