5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one

C23H23FN2O2 — CID 54458157

IUPAC5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one
SMILESCC(O)CCCC=Cc1ccc(-c2ccc(-c3cnc(=O)[nH]c3)cc2)c(F)c1
InChIInChI=1S/C23H23FN2O2/c1-16(27)5-3-2-4-6-17-7-12-21(22(24)13-17)19-10-8-18(9-11-19)20-14-25-23(28)26-15-20/h4,6-16,27H,2-3,5H2,1H3,(H,25,26,28)
InChIKeyWZRAVCVYCNGXOL-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.81
Rot. Bonds7

About 5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one

5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one (PubChem CID 54458157) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one
PubChem CID54458157
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one
SMILESCC(O)CCCC=Cc1ccc(-c2ccc(-c3cnc(=O)[nH]c3)cc2)c(F)c1
InChIInChI=1S/C23H23FN2O2/c1-16(27)5-3-2-4-6-17-7-12-21(22(24)13-17)19-10-8-18(9-11-19)20-14-25-23(28)26-15-20/h4,6-16,27H,2-3,5H2,1H3,(H,25,26,28)
InChIKeyWZRAVCVYCNGXOL-UHFFFAOYSA-N
XLogP4.81
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyridin-2-one
CID 19352544
5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one
CID 19352582
(E)-7-[3-fluoro-4-(6-prop-2-enoxy-3-pyridinyl)phenyl]hept-6-en-2-ol
CID 70313141
7-[3-fluoro-4-[4-(5-prop-2-enyl-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol
CID 70263548
(E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
CID 70263409
7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol
CID 70263223
7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
CID 70262851
7-[6-[4-(2-fluoro-4-prop-2-enylphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263740
(E)-7-[3-fluoro-4-(5-prop-2-enyl-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264311
7-[4-[6-(2-fluoro-4-prop-2-enoxyphenyl)-3-pyridinyl]phenyl]hept-6-en-2-ol
CID 70261199
5-[4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyridin-2-one
CID 19352656
(E)-7-[3-fluoro-4-(6-prop-2-enoxynaphthalen-2-yl)phenyl]hept-6-en-2-ol
CID 70261014

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one?
The IUPAC name of 5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one (CID 54458157) is 5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one?
The canonical SMILES for 5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one is CC(O)CCCC=Cc1ccc(-c2ccc(-c3cnc(=O)[nH]c3)cc2)c(F)c1.
What is the InChIKey of 5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one?
The InChIKey is WZRAVCVYCNGXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-16(27)5-3-2-4-6-17-7-12-21(22(24)13-17)19-10-8-18(9-11-19)20-14-25-23(28)26-15-20/h4,6-16,27H,2-3,5H2,1H3,(H,25,26,28).
What are the key properties of 5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one?
5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one has a molecular weight of 378.45 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 54458157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).