3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid

C14H15BrO5 — CID 69270467

IUPAC3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid
SMILESCCC(C)OC(=O)C(=CC(=O)O)Oc1ccccc1Br
InChIInChI=1S/C14H15BrO5/c1-3-9(2)19-14(18)12(8-13(16)17)20-11-7-5-4-6-10(11)15/h4-9H,3H2,1-2H3,(H,16,17)
InChIKeyUTIGGXONEVSENL-UHFFFAOYSA-N
MW343.17 g/mol
LogP3.14
Rot. Bonds6

About 3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid

3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid (PubChem CID 69270467) has the molecular formula C14H15BrO5 and a molecular weight of 343.17 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid
PubChem CID69270467
Molecular FormulaC14H15BrO5
Molecular Weight343.17 g/mol
Exact Mass342.01
IUPAC Name3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid
SMILESCCC(C)OC(=O)C(=CC(=O)O)Oc1ccccc1Br
InChIInChI=1S/C14H15BrO5/c1-3-9(2)19-14(18)12(8-13(16)17)20-11-7-5-4-6-10(11)15/h4-9H,3H2,1-2H3,(H,16,17)
InChIKeyUTIGGXONEVSENL-UHFFFAOYSA-N
XLogP3.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-bromophenyl) 3-methylbutanoate
CID 121271794
2-(2-bromophenoxy)butanoic acid
CID 18786119
(3S)-3-(2-bromophenoxy)butanoic acid
CID 71742862
4-(2-bromophenoxy)pentan-2-one
CID 64698957
butan-2-yl 2-amino-2-phenylacetate;hydrochloride
CID 139951083
(2-bromophenyl) 4-hydroxypent-2-enoate
CID 174533443
butan-2-yl 2-(2-methoxyphenyl)acetate
CID 177225373
2-(2-bromophenoxy)-N-butan-2-ylpropanamide
CID 43117128
butan-2-yl 3-phenylpropanoate
CID 562005
butan-2-yl 2-methylidene-3-phenylpentanoate
CID 174904170
4-butan-2-yloxy-2,3-bis(diphenylphosphanyl)-4-oxobut-2-enoic acid
CID 173284921
2-amino-N-[2-(2-bromophenoxy)propyl]-3-methylpentanamide;hydrochloride
CID 119804711

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid?
The IUPAC name of 3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid (CID 69270467) is 3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid?
The canonical SMILES for 3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid is CCC(C)OC(=O)C(=CC(=O)O)Oc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid?
The InChIKey is UTIGGXONEVSENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO5/c1-3-9(2)19-14(18)12(8-13(16)17)20-11-7-5-4-6-10(11)15/h4-9H,3H2,1-2H3,(H,16,17).
What are the key properties of 3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid?
3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid has a molecular weight of 343.17 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-4-butan-2-yloxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 69270467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).