methyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate

C17H14FNO6 — CID 66789307

IUPACmethyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate
SMILESCOC(=O)C(=O)C=C(O)C(=O)c1nc(C)oc1Cc1ccc(F)cc1
InChIInChI=1S/C17H14FNO6/c1-9-19-15(16(22)12(20)8-13(21)17(23)24-2)14(25-9)7-10-3-5-11(18)6-4-10/h3-6,8,20H,7H2,1-2H3
InChIKeyFIPBLZGZOZJDSI-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.08
Rot. Bonds6

About methyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate

methyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate (PubChem CID 66789307) has the molecular formula C17H14FNO6 and a molecular weight of 347.30 g/mol. Its IUPAC name is methyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate.

Molecular Properties

Compound Namemethyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate
PubChem CID66789307
Molecular FormulaC17H14FNO6
Molecular Weight347.30 g/mol
Exact Mass347.08
IUPAC Namemethyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate
SMILESCOC(=O)C(=O)C=C(O)C(=O)c1nc(C)oc1Cc1ccc(F)cc1
InChIInChI=1S/C17H14FNO6/c1-9-19-15(16(22)12(20)8-13(21)17(23)24-2)14(25-9)7-10-3-5-11(18)6-4-10/h3-6,8,20H,7H2,1-2H3
InChIKeyFIPBLZGZOZJDSI-UHFFFAOYSA-N
XLogP2.08
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate?
The IUPAC name of methyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate (CID 66789307) is methyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate.
What is the SMILES notation for methyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate?
The canonical SMILES for methyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate is COC(=O)C(=O)C=C(O)C(=O)c1nc(C)oc1Cc1ccc(F)cc1.
What is the InChIKey of methyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate?
The InChIKey is FIPBLZGZOZJDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO6/c1-9-19-15(16(22)12(20)8-13(21)17(23)24-2)14(25-9)7-10-3-5-11(18)6-4-10/h3-6,8,20H,7H2,1-2H3.
What are the key properties of methyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate?
methyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate has a molecular weight of 347.30 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate is sourced from PubChem (CID 66789307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).