ethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate

C15H17BrO5 — CID 54064747

IUPACethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate
SMILESCCOC(=O)CC(=O)C=C(OC)c1cc(Br)ccc1OC
InChIInChI=1S/C15H17BrO5/c1-4-21-15(18)9-11(17)8-14(20-3)12-7-10(16)5-6-13(12)19-2/h5-8H,4,9H2,1-3H3
InChIKeyMCEAQXXJEHOAFE-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.97
Rot. Bonds7

About ethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate

ethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate (PubChem CID 54064747) has the molecular formula C15H17BrO5 and a molecular weight of 357.20 g/mol. Its IUPAC name is ethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate
PubChem CID54064747
Molecular FormulaC15H17BrO5
Molecular Weight357.20 g/mol
Exact Mass356.03
IUPAC Nameethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate
SMILESCCOC(=O)CC(=O)C=C(OC)c1cc(Br)ccc1OC
InChIInChI=1S/C15H17BrO5/c1-4-21-15(18)9-11(17)8-14(20-3)12-7-10(16)5-6-13(12)19-2/h5-8H,4,9H2,1-3H3
InChIKeyMCEAQXXJEHOAFE-UHFFFAOYSA-N
XLogP2.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate
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ethyl 2-[(5-bromo-2-methylbenzoyl)amino]acetate
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ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate
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CID 171204821

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate?
The IUPAC name of ethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate (CID 54064747) is ethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate.
What is the SMILES notation for ethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate?
The canonical SMILES for ethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate is CCOC(=O)CC(=O)C=C(OC)c1cc(Br)ccc1OC.
What is the InChIKey of ethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate?
The InChIKey is MCEAQXXJEHOAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO5/c1-4-21-15(18)9-11(17)8-14(20-3)12-7-10(16)5-6-13(12)19-2/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate?
ethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate has a molecular weight of 357.20 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-bromo-2-methoxyphenyl)-5-methoxy-3-oxopent-4-enoate is sourced from PubChem (CID 54064747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).