2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid

C17H15FN2O3 — CID 58788303

IUPAC2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(/C=C/c2ccc(F)cc2)nc(=O)c2c1CCC2
InChIInChI=1S/C17H15FN2O3/c18-12-7-4-11(5-8-12)6-9-15-19-17(23)13-2-1-3-14(13)20(15)10-16(21)22/h4-9H,1-3,10H2,(H,21,22)/b9-6+
InChIKeyLGJSCBJNSHAFRG-RMKNXTFCSA-N
MW314.32 g/mol
LogP2.13
Rot. Bonds4

About 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid

2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (PubChem CID 58788303) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
PubChem CID58788303
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(/C=C/c2ccc(F)cc2)nc(=O)c2c1CCC2
InChIInChI=1S/C17H15FN2O3/c18-12-7-4-11(5-8-12)6-9-15-19-17(23)13-2-1-3-14(13)20(15)10-16(21)22/h4-9H,1-3,10H2,(H,21,22)/b9-6+
InChIKeyLGJSCBJNSHAFRG-RMKNXTFCSA-N
XLogP2.13
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (CID 58788303) is 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is O=C(O)Cn1c(/C=C/c2ccc(F)cc2)nc(=O)c2c1CCC2.
What is the InChIKey of 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
The InChIKey is LGJSCBJNSHAFRG-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H15FN2O3/c18-12-7-4-11(5-8-12)6-9-15-19-17(23)13-2-1-3-14(13)20(15)10-16(21)22/h4-9H,1-3,10H2,(H,21,22)/b9-6+.
What are the key properties of 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?
2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid has a molecular weight of 314.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 58788303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).