2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine

C26H27FN2 — CID 70128519

IUPAC2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine
SMILESC=CCc1cnc(-c2ccc(-c3ccc(C=CCCCC(C)F)cc3)cc2)nc1
InChIInChI=1S/C26H27FN2/c1-3-7-22-18-28-26(29-19-22)25-16-14-24(15-17-25)23-12-10-21(11-13-23)9-6-4-5-8-20(2)27/h3,6,9-20H,1,4-5,7-8H2,2H3
InChIKeySHWNNUNAHXQCIN-UHFFFAOYSA-N
MW386.51 g/mol
LogP7.08
Rot. Bonds9

About 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine

2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine (PubChem CID 70128519) has the molecular formula C26H27FN2 and a molecular weight of 386.51 g/mol. Its IUPAC name is 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine.

Molecular Properties

Compound Name2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine
PubChem CID70128519
Molecular FormulaC26H27FN2
Molecular Weight386.51 g/mol
Exact Mass386.22
IUPAC Name2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine
SMILESC=CCc1cnc(-c2ccc(-c3ccc(C=CCCCC(C)F)cc3)cc2)nc1
InChIInChI=1S/C26H27FN2/c1-3-7-22-18-28-26(29-19-22)25-16-14-24(15-17-25)23-12-10-21(11-13-23)9-6-4-5-8-20(2)27/h3,6,9-20H,1,4-5,7-8H2,2H3
InChIKeySHWNNUNAHXQCIN-UHFFFAOYSA-N
XLogP7.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.51
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(E)-6-fluorohept-1-enyl]phenyl]-2-prop-2-enylpyridine
CID 70128764
5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70127662
3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine
CID 70127876
7-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]hept-6-en-2-ol
CID 70263386
(E)-7-[3-fluoro-4-[2-(4-prop-2-enylphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
CID 70263409
2-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-prop-2-enylquinoline
CID 70127709
(E)-7-[4-(5-prop-2-enyl-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264345
2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine
CID 70129649
2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine
CID 70128950
(E)-7-[4-[5-(3-fluoro-4-prop-2-enylphenyl)pyrimidin-2-yl]phenyl]hept-6-en-2-ol
CID 70260977
7-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol
CID 70262934
7-[4-[5-(4-prop-2-enylphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
CID 70262911

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine?
The IUPAC name of 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine (CID 70128519) is 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine.
What is the SMILES notation for 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine?
The canonical SMILES for 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine is C=CCc1cnc(-c2ccc(-c3ccc(C=CCCCC(C)F)cc3)cc2)nc1.
What is the InChIKey of 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine?
The InChIKey is SHWNNUNAHXQCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2/c1-3-7-22-18-28-26(29-19-22)25-16-14-24(15-17-25)23-12-10-21(11-13-23)9-6-4-5-8-20(2)27/h3,6,9-20H,1,4-5,7-8H2,2H3.
What are the key properties of 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine?
2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine has a molecular weight of 386.51 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine is sourced from PubChem (CID 70128519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).