5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine

C25H32F2N2O2 — CID 70264376

IUPAC5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine
SMILESC=CCOc1ncc(-c2ccc(C=CCCCC(C)OCCCCC)c(F)c2F)cn1
InChIInChI=1S/C25H32F2N2O2/c1-4-6-10-16-30-19(3)11-8-7-9-12-20-13-14-22(24(27)23(20)26)21-17-28-25(29-18-21)31-15-5-2/h5,9,12-14,17-19H,2,4,6-8,10-11,15-16H2,1,3H3
InChIKeyPGYQTSFOBDGIRV-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.77
Rot. Bonds14

About 5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine

5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine (PubChem CID 70264376) has the molecular formula C25H32F2N2O2 and a molecular weight of 430.54 g/mol. Its IUPAC name is 5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine.

Molecular Properties

Compound Name5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine
PubChem CID70264376
Molecular FormulaC25H32F2N2O2
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine
SMILESC=CCOc1ncc(-c2ccc(C=CCCCC(C)OCCCCC)c(F)c2F)cn1
InChIInChI=1S/C25H32F2N2O2/c1-4-6-10-16-30-19(3)11-8-7-9-12-20-13-14-22(24(27)23(20)26)21-17-28-25(29-18-21)31-15-5-2/h5,9,12-14,17-19H,2,4,6-8,10-11,15-16H2,1,3H3
InChIKeyPGYQTSFOBDGIRV-UHFFFAOYSA-N
XLogP6.77
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.77
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

5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70264027
2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene
CID 70264407
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265300
2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
CID 70265121
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263076
5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine
CID 70260675
2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol
CID 70263779
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70265006
2-(2,3-difluoro-4-prop-2-enylphenyl)-5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70264236
2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265047
5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70265189
2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine
CID 70263167

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine?
The IUPAC name of 5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine (CID 70264376) is 5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine.
What is the SMILES notation for 5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine?
The canonical SMILES for 5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine is C=CCOc1ncc(-c2ccc(C=CCCCC(C)OCCCCC)c(F)c2F)cn1.
What is the InChIKey of 5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine?
The InChIKey is PGYQTSFOBDGIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O2/c1-4-6-10-16-30-19(3)11-8-7-9-12-20-13-14-22(24(27)23(20)26)21-17-28-25(29-18-21)31-15-5-2/h5,9,12-14,17-19H,2,4,6-8,10-11,15-16H2,1,3H3.
What are the key properties of 5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine?
5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine has a molecular weight of 430.54 g/mol, XLogP of 6.77, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine is sourced from PubChem (CID 70264376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).