7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol

C26H27FN2O2 — CID 70262851

IUPAC7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ncc(-c3ccc(C=CCCCC(C)O)cc3F)cn2)cc1
InChIInChI=1S/C26H27FN2O2/c1-3-15-31-23-12-10-21(11-13-23)26-28-17-22(18-29-26)24-14-9-20(16-25(24)27)8-6-4-5-7-19(2)30/h3,6,8-14,16-19,30H,1,4-5,7,15H2,2H3
InChIKeyDQTXYQDXRYSPDB-UHFFFAOYSA-N
MW418.51 g/mol
LogP6.08
Rot. Bonds10

About 7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol

7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol (PubChem CID 70262851) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol.

Molecular Properties

Compound Name7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
PubChem CID70262851
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ncc(-c3ccc(C=CCCCC(C)O)cc3F)cn2)cc1
InChIInChI=1S/C26H27FN2O2/c1-3-15-31-23-12-10-21(11-13-23)26-28-17-22(18-29-26)24-14-9-20(16-25(24)27)8-6-4-5-7-19(2)30/h3,6,8-14,16-19,30H,1,4-5,7,15H2,2H3
InChIKeyDQTXYQDXRYSPDB-UHFFFAOYSA-N
XLogP6.08
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol with MolForge

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Related Compounds

7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol
CID 70263223
(E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
CID 70263409
(E)-7-[3-fluoro-4-(6-prop-2-enoxy-3-pyridinyl)phenyl]hept-6-en-2-ol
CID 70313141
(E)-7-[3-fluoro-4-(6-prop-2-enoxynaphthalen-2-yl)phenyl]hept-6-en-2-ol
CID 70261014
(E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol
CID 70265319
5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70265189
7-[4-[6-(2-fluoro-4-prop-2-enoxyphenyl)-3-pyridinyl]phenyl]hept-6-en-2-ol
CID 70261199
7-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol
CID 70262934
(E)-7-[6-(2-fluoro-4-prop-2-enoxyphenyl)-3-pyridinyl]hept-6-en-2-ol
CID 70265240
5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70127662
(E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263832
7-[2-(3-fluoro-4-prop-2-enoxyphenyl)pyrimidin-5-yl]hept-6-en-2-ol
CID 70263119

Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol?
The IUPAC name of 7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol (CID 70262851) is 7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol.
What is the SMILES notation for 7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol?
The canonical SMILES for 7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol is C=CCOc1ccc(-c2ncc(-c3ccc(C=CCCCC(C)O)cc3F)cn2)cc1.
What is the InChIKey of 7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol?
The InChIKey is DQTXYQDXRYSPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-3-15-31-23-12-10-21(11-13-23)26-28-17-22(18-29-26)24-14-9-20(16-25(24)27)8-6-4-5-7-19(2)30/h3,6,8-14,16-19,30H,1,4-5,7,15H2,2H3.
What are the key properties of 7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol?
7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol has a molecular weight of 418.51 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol is sourced from PubChem (CID 70262851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).