methyl 2-(4-bromophenoxy)but-3-enoate

C11H11BrO3 — CID 132597597

IUPACmethyl 2-(4-bromophenoxy)but-3-enoate
SMILESC=CC(Oc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C11H11BrO3/c1-3-10(11(13)14-2)15-9-6-4-8(12)5-7-9/h3-7,10H,1H2,2H3
InChIKeyXOMKAFCGSXSOHL-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.56
Rot. Bonds4

About methyl 2-(4-bromophenoxy)but-3-enoate

methyl 2-(4-bromophenoxy)but-3-enoate (PubChem CID 132597597) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is methyl 2-(4-bromophenoxy)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenoxy)but-3-enoate
PubChem CID132597597
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Namemethyl 2-(4-bromophenoxy)but-3-enoate
SMILESC=CC(Oc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C11H11BrO3/c1-3-10(11(13)14-2)15-9-6-4-8(12)5-7-9/h3-7,10H,1H2,2H3
InChIKeyXOMKAFCGSXSOHL-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate
CID 134863377
methyl 2-(4-benzylphenoxy)but-3-enoate
CID 132597591
methyl 2-bromo-2-(4-bromophenoxy)acetate
CID 154287154
methyl 3-amino-2-(4-bromophenoxy)propanoate
CID 110209426
methyl 2-(4-bromo-2-nitrophenoxy)but-3-enoate
CID 114242357
methyl 2-amino-3-(4-bromophenoxy)butanoate
CID 86263225
(2R)-2-(4-bromophenoxy)propanamide
CID 974910
(1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol
CID 101336331
[3-acetyloxy-2-(4-bromophenoxy)propyl] acetate
CID 125479775
(2S)-2-(4-bromophenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94843875
(4-bromophenoxy)-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-oxophosphanium
CID 90160123
methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate
CID 95154759

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenoxy)but-3-enoate?
The IUPAC name of methyl 2-(4-bromophenoxy)but-3-enoate (CID 132597597) is methyl 2-(4-bromophenoxy)but-3-enoate.
What is the SMILES notation for methyl 2-(4-bromophenoxy)but-3-enoate?
The canonical SMILES for methyl 2-(4-bromophenoxy)but-3-enoate is C=CC(Oc1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(4-bromophenoxy)but-3-enoate?
The InChIKey is XOMKAFCGSXSOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-3-10(11(13)14-2)15-9-6-4-8(12)5-7-9/h3-7,10H,1H2,2H3.
What are the key properties of methyl 2-(4-bromophenoxy)but-3-enoate?
methyl 2-(4-bromophenoxy)but-3-enoate has a molecular weight of 271.11 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenoxy)but-3-enoate is sourced from PubChem (CID 132597597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).