4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol

C23H23FN2O2 — CID 19352655

IUPAC4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol
SMILESCC(O)CCC/C=C/c1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1F
InChIInChI=1S/C23H23FN2O2/c1-16(27)5-3-2-4-6-18-7-8-19(13-22(18)24)23-25-14-20(15-26-23)17-9-11-21(28)12-10-17/h4,6-16,27-28H,2-3,5H2,1H3/b6-4+
InChIKeyXFDVYQOAJRCFMJ-GQCTYLIASA-N
MW378.45 g/mol
LogP5.22
Rot. Bonds7

About 4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol

4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol (PubChem CID 19352655) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol
PubChem CID19352655
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol
SMILESCC(O)CCC/C=C/c1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1F
InChIInChI=1S/C23H23FN2O2/c1-16(27)5-3-2-4-6-18-7-8-19(13-22(18)24)23-25-14-20(15-26-23)17-9-11-21(28)12-10-17/h4,6-16,27-28H,2-3,5H2,1H3/b6-4+
InChIKeyXFDVYQOAJRCFMJ-GQCTYLIASA-N
XLogP5.22
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(3-fluoro-4-prop-2-enoxyphenyl)pyrimidin-5-yl]hept-6-en-2-ol
CID 70263119
7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
CID 70260796
2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol
CID 70264577
7-[2-fluoro-4-[4-(5-prop-2-enyl-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol
CID 70262711
4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol
CID 22354182
(E)-7-[4-[5-(3-fluoro-4-prop-2-enylphenyl)pyrimidin-2-yl]phenyl]hept-6-en-2-ol
CID 70260977
7-[2-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol
CID 70265270
4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70260782
2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol
CID 19352710
(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-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
CID 70262851
7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol
CID 70263223

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol?
The IUPAC name of 4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol (CID 19352655) is 4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol.
What is the SMILES notation for 4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol?
The canonical SMILES for 4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol is CC(O)CCC/C=C/c1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1F.
What is the InChIKey of 4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol?
The InChIKey is XFDVYQOAJRCFMJ-GQCTYLIASA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-16(27)5-3-2-4-6-18-7-8-19(13-22(18)24)23-25-14-20(15-26-23)17-9-11-21(28)12-10-17/h4,6-16,27-28H,2-3,5H2,1H3/b6-4+.
What are the key properties of 4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol?
4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol has a molecular weight of 378.45 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol is sourced from PubChem (CID 19352655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).