(Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid

C15H11FO4S — CID 69140644

IUPAC(Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)c1cc(Cc2cccc(F)c2)cs1
InChIInChI=1S/C15H11FO4S/c16-11-3-1-2-9(5-11)4-10-6-14(21-8-10)12(17)7-13(18)15(19)20/h1-3,5-8,18H,4H2,(H,19,20)/b13-7-
InChIKeyRUIFKMCADIZQEA-QPEQYQDCSA-N
MW306.31 g/mol
LogP3.19
Rot. Bonds5

About (Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 69140644) has the molecular formula C15H11FO4S and a molecular weight of 306.31 g/mol. Its IUPAC name is (Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID69140644
Molecular FormulaC15H11FO4S
Molecular Weight306.31 g/mol
Exact Mass306.04
IUPAC Name(Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)c1cc(Cc2cccc(F)c2)cs1
InChIInChI=1S/C15H11FO4S/c16-11-3-1-2-9(5-11)4-10-6-14(21-8-10)12(17)7-13(18)15(19)20/h1-3,5-8,18H,4H2,(H,19,20)/b13-7-
InChIKeyRUIFKMCADIZQEA-QPEQYQDCSA-N
XLogP3.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.19
H-Bond Donors ≤ 52
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

(Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
CID 69138404
4-[(3-phenylphenyl)methyl]thiophene-2-carboxylic acid
CID 71187316
4-[4-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69141444
2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid
CID 71773236
(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-1-[4-[(Z)-4-[3-[(3-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]piperazin-1-yl]-4-hydroxybut-3-ene-1,2-dione
CID 10078003
4-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 84724580
3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138608
4-chloro-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
CID 144538905
(E)-4-(furan-2-yl)-2-hydroxy-4-oxobut-2-enoic acid
CID 68590353
2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidine-5-carboxylic acid
CID 62746115
5-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 83641773
3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
CID 67973995

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid (CID 69140644) is (Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)/C(O)=C/C(=O)c1cc(Cc2cccc(F)c2)cs1.
What is the InChIKey of (Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is RUIFKMCADIZQEA-QPEQYQDCSA-N. The full InChI is InChI=1S/C15H11FO4S/c16-11-3-1-2-9(5-11)4-10-6-14(21-8-10)12(17)7-13(18)15(19)20/h1-3,5-8,18H,4H2,(H,19,20)/b13-7-.
What are the key properties of (Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 306.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 69140644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).