methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate

C11H9FO4 — CID 82551461

IUPACmethyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cc(F)ccc1O
InChIInChI=1S/C11H9FO4/c1-16-11(15)5-4-10(14)8-6-7(12)2-3-9(8)13/h2-6,13H,1H3/b5-4+
InChIKeyWSEJKCWSOQWQNS-SNAWJCMRSA-N
MW224.19 g/mol
LogP1.44
Rot. Bonds3

About methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate

methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate (PubChem CID 82551461) has the molecular formula C11H9FO4 and a molecular weight of 224.19 g/mol. Its IUPAC name is methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate
PubChem CID82551461
Molecular FormulaC11H9FO4
Molecular Weight224.19 g/mol
Exact Mass224.05
IUPAC Namemethyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cc(F)ccc1O
InChIInChI=1S/C11H9FO4/c1-16-11(15)5-4-10(14)8-6-7(12)2-3-9(8)13/h2-6,13H,1H3/b5-4+
InChIKeyWSEJKCWSOQWQNS-SNAWJCMRSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate
CID 82550154
methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate
CID 82553044
acetyl 5-fluoro-2-hydroxybenzoate
CID 174322900
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl 2-[(5-fluoro-2-hydroxybenzoyl)-methylamino]acetate
CID 115298884
methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
CID 82550916
4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid
CID 54521198
methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate
CID 10800718
1-(5-fluoro-2-hydroxyphenyl)-2-(methylamino)ethanone
CID 82601575
N-ethyl-5-fluoro-2-hydroxybenzamide
CID 79531934
(5-fluoro-2-hydroxyphenyl)-(4-methoxyphenyl)methanone
CID 10354543
2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 66771929

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate (CID 82551461) is methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)c1cc(F)ccc1O.
What is the InChIKey of methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate?
The InChIKey is WSEJKCWSOQWQNS-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H9FO4/c1-16-11(15)5-4-10(14)8-6-7(12)2-3-9(8)13/h2-6,13H,1H3/b5-4+.
What are the key properties of methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate?
methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate has a molecular weight of 224.19 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(5-fluoro-2-hydroxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 82551461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).