3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid

C14H11FN2O4 — CID 78945069

IUPAC3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Cn2cc(F)c(=O)[nH]c2=O)c1
InChIInChI=1S/C14H11FN2O4/c15-11-8-17(14(21)16-13(11)20)7-10-3-1-2-9(6-10)4-5-12(18)19/h1-6,8H,7H2,(H,18,19)(H,16,20,21)
InChIKeyHOFDLEPJTABQFG-UHFFFAOYSA-N
MW290.25 g/mol
LogP0.82
Rot. Bonds4

About 3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 78945069) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is 3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID78945069
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Cn2cc(F)c(=O)[nH]c2=O)c1
InChIInChI=1S/C14H11FN2O4/c15-11-8-17(14(21)16-13(11)20)7-10-3-1-2-9(6-10)4-5-12(18)19/h1-6,8H,7H2,(H,18,19)(H,16,20,21)
InChIKeyHOFDLEPJTABQFG-UHFFFAOYSA-N
XLogP0.82
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 78945069) is 3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(Cn2cc(F)c(=O)[nH]c2=O)c1.
What is the InChIKey of 3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is HOFDLEPJTABQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c15-11-8-17(14(21)16-13(11)20)7-10-3-1-2-9(6-10)4-5-12(18)19/h1-6,8H,7H2,(H,18,19)(H,16,20,21).
What are the key properties of 3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 290.25 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 78945069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).