methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate

C16H13FO5 — CID 22209624

IUPACmethyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C16H13FO5/c1-21-16(20)14(19)9-13(18)15-7-6-12(22-15)8-10-2-4-11(17)5-3-10/h2-7,9,18H,8H2,1H3/b13-9-
InChIKeyXYLMZMHZRUNQTE-LCYFTJDESA-N
MW304.27 g/mol
LogP2.65
Rot. Bonds5

About methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate

methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 22209624) has the molecular formula C16H13FO5 and a molecular weight of 304.27 g/mol. Its IUPAC name is methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID22209624
Molecular FormulaC16H13FO5
Molecular Weight304.27 g/mol
Exact Mass304.07
IUPAC Namemethyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C16H13FO5/c1-21-16(20)14(19)9-13(18)15-7-6-12(22-15)8-10-2-4-11(17)5-3-10/h2-7,9,18H,8H2,1H3/b13-9-
InChIKeyXYLMZMHZRUNQTE-LCYFTJDESA-N
XLogP2.65
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate (CID 22209624) is methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)/C=C(\O)c1ccc(Cc2ccc(F)cc2)o1.
What is the InChIKey of methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is XYLMZMHZRUNQTE-LCYFTJDESA-N. The full InChI is InChI=1S/C16H13FO5/c1-21-16(20)14(19)9-13(18)15-7-6-12(22-15)8-10-2-4-11(17)5-3-10/h2-7,9,18H,8H2,1H3/b13-9-.
What are the key properties of methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 304.27 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 22209624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).