methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate

C11H9BrO4 — CID 7147511

IUPACmethyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1cccc(Br)c1
InChIInChI=1S/C11H9BrO4/c1-16-11(15)10(14)6-9(13)7-3-2-4-8(12)5-7/h2-6,13H,1H3
InChIKeyURJKPFHOPLLSID-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.09
Rot. Bonds3

About methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate

methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 7147511) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID7147511
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Namemethyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1cccc(Br)c1
InChIInChI=1S/C11H9BrO4/c1-16-11(15)10(14)6-9(13)7-3-2-4-8(12)5-7/h2-6,13H,1H3
InChIKeyURJKPFHOPLLSID-UHFFFAOYSA-N
XLogP2.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 89262443
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
methyl (Z)-4-hydroxy-2-oxo-4-pyridin-4-ylbut-3-enoate
CID 59314565
methyl 4-(3-bromophenyl)-2-oxobut-3-enoate
CID 70700454
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
(Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide
CID 46248684
3-(3-bromophenyl)-3-hydroxy-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 7307866
(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 5496125
3-bromobenzoic acid;ethane
CID 143530590
methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74565208

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate (CID 7147511) is methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)C=C(O)c1cccc(Br)c1.
What is the InChIKey of methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is URJKPFHOPLLSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4/c1-16-11(15)10(14)6-9(13)7-3-2-4-8(12)5-7/h2-6,13H,1H3.
What are the key properties of methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 285.09 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 7147511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).