sodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate

C11H8BrNaO4 — CID 23665583

IUPACsodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H9BrO4.Na/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14;/h2-6H,1H3,(H,13,14);/q;+1/p-1/b9-6+;
InChIKeyDVDCIQWIGOVWEX-MLBSPLJJSA-M
MW307.08 g/mol
LogP-2.09
Rot. Bonds4

About sodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate

sodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate (PubChem CID 23665583) has the molecular formula C11H8BrNaO4 and a molecular weight of 307.08 g/mol. Its IUPAC name is sodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate
PubChem CID23665583
Molecular FormulaC11H8BrNaO4
Molecular Weight307.08 g/mol
Exact Mass305.95
IUPAC Namesodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H9BrO4.Na/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14;/h2-6H,1H3,(H,13,14);/q;+1/p-1/b9-6+;
InChIKeyDVDCIQWIGOVWEX-MLBSPLJJSA-M
XLogP-2.09
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.08
LogP ≤ 5-2.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4'-Methoxyacetophenone
CID 7476
4-Methoxybenzaldehyde
CID 31244
Methyl anisate
CID 8499
4'-Methoxychalcone
CID 641818
Ethyl anisate
CID 60979
Bromomethyl 4-methoxyphenyl ketone
CID 4965
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494
4,4'-Dimethoxybenzil
CID 71043
p-Acetylphenyl acetate
CID 83063
Sodium anisate
CID 23663627
4-Methoxybenzophenone
CID 69146
p-Ethoxyacetophenone
CID 72872

Frequently Asked Questions

What is the IUPAC name of sodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of sodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate (CID 23665583) is sodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for sodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for sodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate is COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The InChIKey is DVDCIQWIGOVWEX-MLBSPLJJSA-M. The full InChI is InChI=1S/C11H9BrO4.Na/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14;/h2-6H,1H3,(H,13,14);/q;+1/p-1/b9-6+;.
What are the key properties of sodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
sodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate has a molecular weight of 307.08 g/mol, XLogP of -2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 23665583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).