(E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid

C11H9BrO4 — CID 54582648

IUPAC(E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C11H9BrO4/c12-9-3-1-2-8(6-9)7-16-11(15)5-4-10(13)14/h1-6H,7H2,(H,13,14)/b5-4+
InChIKeyFLUYOTKVQQAGBI-SNAWJCMRSA-N
MW285.09 g/mol
LogP2.13
Rot. Bonds4

About (E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid

(E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid (PubChem CID 54582648) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is (E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid
PubChem CID54582648
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Name(E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C11H9BrO4/c12-9-3-1-2-8(6-9)7-16-11(15)5-4-10(13)14/h1-6H,7H2,(H,13,14)/b5-4+
InChIKeyFLUYOTKVQQAGBI-SNAWJCMRSA-N
XLogP2.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid (CID 54582648) is (E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)OCc1cccc(Br)c1.
What is the InChIKey of (E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is FLUYOTKVQQAGBI-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H9BrO4/c12-9-3-1-2-8(6-9)7-16-11(15)5-4-10(13)14/h1-6H,7H2,(H,13,14)/b5-4+.
What are the key properties of (E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid?
(E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 285.09 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-bromophenyl)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54582648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).