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

C26H27FN2O — CID 70263409

IUPAC(E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
SMILESC=CCc1ccc(-c2ncc(-c3ccc(/C=C/CCCC(C)O)cc3F)cn2)cc1
InChIInChI=1S/C26H27FN2O/c1-3-7-20-10-13-22(14-11-20)26-28-17-23(18-29-26)24-15-12-21(16-25(24)27)9-6-4-5-8-19(2)30/h3,6,9-19,30H,1,4-5,7-8H2,2H3/b9-6+
InChIKeyNFOJJQIKIFYHFW-RMKNXTFCSA-N
MW402.51 g/mol
LogP6.24
Rot. Bonds9

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

(E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol (PubChem CID 70263409) has the molecular formula C26H27FN2O and a molecular weight of 402.51 g/mol. Its IUPAC name is (E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol.

Molecular Properties

Compound Name(E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
PubChem CID70263409
Molecular FormulaC26H27FN2O
Molecular Weight402.51 g/mol
Exact Mass402.21
IUPAC Name(E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
SMILESC=CCc1ccc(-c2ncc(-c3ccc(/C=C/CCCC(C)O)cc3F)cn2)cc1
InChIInChI=1S/C26H27FN2O/c1-3-7-20-10-13-22(14-11-20)26-28-17-23(18-29-26)24-15-12-21(16-25(24)27)9-6-4-5-8-19(2)30/h3,6,9-19,30H,1,4-5,7-8H2,2H3/b9-6+
InChIKeyNFOJJQIKIFYHFW-RMKNXTFCSA-N
XLogP6.24
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
CID 70262851
7-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]hept-6-en-2-ol
CID 70263386
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-(5-prop-2-enyl-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264311
7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol
CID 70263223
(E)-7-[4-(2-fluoro-4-prop-2-enylphenyl)phenyl]hept-6-en-2-ol
CID 70263936
7-[6-[4-(2-fluoro-4-prop-2-enylphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263740
(E)-7-[4-[5-(3-fluoro-4-prop-2-enylphenyl)pyrimidin-2-yl]phenyl]hept-6-en-2-ol
CID 70260977
(E)-7-[3-fluoro-4-(6-prop-2-enylquinoxalin-2-yl)phenyl]hept-6-en-2-ol
CID 70262804
(E)-7-[3-fluoro-4-(6-prop-2-enoxy-3-pyridinyl)phenyl]hept-6-en-2-ol
CID 70313141
7-[4-[5-(4-prop-2-enylphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
CID 70262911
7-[6-[4-(4-prop-2-enylphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263352

Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol?
The IUPAC name of (E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol (CID 70263409) is (E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol.
What is the SMILES notation for (E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol?
The canonical SMILES for (E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol is C=CCc1ccc(-c2ncc(-c3ccc(/C=C/CCCC(C)O)cc3F)cn2)cc1.
What is the InChIKey of (E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol?
The InChIKey is NFOJJQIKIFYHFW-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H27FN2O/c1-3-7-20-10-13-22(14-11-20)26-28-17-23(18-29-26)24-15-12-21(16-25(24)27)9-6-4-5-8-19(2)30/h3,6,9-19,30H,1,4-5,7-8H2,2H3/b9-6+.
What are the key properties of (E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol?
(E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol has a molecular weight of 402.51 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol is sourced from PubChem (CID 70263409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).