5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine

C31H37FN2O2 — CID 70265189

IUPAC5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
SMILESC=CCOc1ccc(-c2ncc(-c3ccc(C=CCCCC(C)OCCCCC)cc3F)cn2)cc1
InChIInChI=1S/C31H37FN2O2/c1-4-6-10-20-35-24(3)11-8-7-9-12-25-13-18-29(30(32)21-25)27-22-33-31(34-23-27)26-14-16-28(17-15-26)36-19-5-2/h5,9,12-18,21-24H,2,4,6-8,10-11,19-20H2,1,3H3
InChIKeyCLBMAVPDBRFSDN-UHFFFAOYSA-N
MW488.65 g/mol
LogP8.29
Rot. Bonds15

About 5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine

5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine (PubChem CID 70265189) has the molecular formula C31H37FN2O2 and a molecular weight of 488.65 g/mol. Its IUPAC name is 5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
PubChem CID70265189
Molecular FormulaC31H37FN2O2
Molecular Weight488.65 g/mol
Exact Mass488.28
IUPAC Name5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
SMILESC=CCOc1ccc(-c2ncc(-c3ccc(C=CCCCC(C)OCCCCC)cc3F)cn2)cc1
InChIInChI=1S/C31H37FN2O2/c1-4-6-10-20-35-24(3)11-8-7-9-12-25-13-18-29(30(32)21-25)27-22-33-31(34-23-27)26-14-16-28(17-15-26)36-19-5-2/h5,9,12-18,21-24H,2,4,6-8,10-11,19-20H2,1,3H3
InChIKeyCLBMAVPDBRFSDN-UHFFFAOYSA-N
XLogP8.29
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
CID 70260699
2-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-5-prop-2-enoxypyridine
CID 70265327
7-[3-fluoro-4-[2-(4-prop-2-enoxyphenyl)pyrimidin-5-yl]phenyl]hept-6-en-2-ol
CID 70262851
1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene
CID 70263182
5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine
CID 70263998
2-(6-pentoxyhept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyridine
CID 70264274
5-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(4-prop-2-enylphenyl)pyridine
CID 70263243
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263076
2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine
CID 70263167
3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine
CID 70263112
3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
CID 70260677
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 5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine?
The IUPAC name of 5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine (CID 70265189) is 5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine.
What is the SMILES notation for 5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine?
The canonical SMILES for 5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine is C=CCOc1ccc(-c2ncc(-c3ccc(C=CCCCC(C)OCCCCC)cc3F)cn2)cc1.
What is the InChIKey of 5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine?
The InChIKey is CLBMAVPDBRFSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O2/c1-4-6-10-20-35-24(3)11-8-7-9-12-25-13-18-29(30(32)21-25)27-22-33-31(34-23-27)26-14-16-28(17-15-26)36-19-5-2/h5,9,12-18,21-24H,2,4,6-8,10-11,19-20H2,1,3H3.
What are the key properties of 5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine?
5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine has a molecular weight of 488.65 g/mol, XLogP of 8.29, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine is sourced from PubChem (CID 70265189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).