5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one

C17H18F2N2O2 — CID 19352582

IUPAC5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one
SMILESCC(O)CCC/C=C/c1ccc(-c2cnc(=O)[nH]c2)c(F)c1F
InChIInChI=1S/C17H18F2N2O2/c1-11(22)5-3-2-4-6-12-7-8-14(16(19)15(12)18)13-9-20-17(23)21-10-13/h4,6-11,22H,2-3,5H2,1H3,(H,20,21,23)/b6-4+
InChIKeyMUHAZQUAVROPCF-GQCTYLIASA-N
MW320.34 g/mol
LogP3.28
Rot. Bonds6

About 5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one

5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one (PubChem CID 19352582) has the molecular formula C17H18F2N2O2 and a molecular weight of 320.34 g/mol. Its IUPAC name is 5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one
PubChem CID19352582
Molecular FormulaC17H18F2N2O2
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one
SMILESCC(O)CCC/C=C/c1ccc(-c2cnc(=O)[nH]c2)c(F)c1F
InChIInChI=1S/C17H18F2N2O2/c1-11(22)5-3-2-4-6-12-7-8-14(16(19)15(12)18)13-9-20-17(23)21-10-13/h4,6-11,22H,2-3,5H2,1H3,(H,20,21,23)/b6-4+
InChIKeyMUHAZQUAVROPCF-GQCTYLIASA-N
XLogP3.28
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.28
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-[4-[2-fluoro-4-(6-hydroxyhept-1-enyl)phenyl]phenyl]-1H-pyrimidin-2-one
CID 54458157
2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol
CID 19352710
4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol
CID 22354182
7-[2,3-difluoro-4-(2-prop-2-enylquinoxalin-6-yl)phenyl]hept-6-en-2-ol
CID 70263046
2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol
CID 19352550
(E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264356
7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264361
2,3-difluoro-4-[6-[4-(6-hydroxyhept-1-enyl)phenyl]-3-pyridinyl]phenol
CID 54157007
(E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol
CID 70264495
7-[6-(2,3-difluoro-4-prop-2-enoxyphenyl)quinazolin-2-yl]hept-6-en-2-ol
CID 70260867
5-[2-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyridin-2-one
CID 19352544
7-[2,3-difluoro-4-(6-prop-2-enoxyquinolin-2-yl)phenyl]hept-6-en-2-ol
CID 70260925

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one?
The IUPAC name of 5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one (CID 19352582) is 5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one?
The canonical SMILES for 5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one is CC(O)CCC/C=C/c1ccc(-c2cnc(=O)[nH]c2)c(F)c1F.
What is the InChIKey of 5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one?
The InChIKey is MUHAZQUAVROPCF-GQCTYLIASA-N. The full InChI is InChI=1S/C17H18F2N2O2/c1-11(22)5-3-2-4-6-12-7-8-14(16(19)15(12)18)13-9-20-17(23)21-10-13/h4,6-11,22H,2-3,5H2,1H3,(H,20,21,23)/b6-4+.
What are the key properties of 5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one?
5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one has a molecular weight of 320.34 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 19352582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).