7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol

C26H38F2N2O3 — CID 57075266

IUPAC7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol
SMILESCCCCCCCCOc1ccc(-c2ncc(OCC(F)CCC(O)CCC)cn2)c(F)c1
InChIInChI=1S/C26H38F2N2O3/c1-3-5-6-7-8-9-15-32-22-13-14-24(25(28)16-22)26-29-17-23(18-30-26)33-19-20(27)11-12-21(31)10-4-2/h13-14,16-18,20-21,31H,3-12,15,19H2,1-2H3
InChIKeyFHKQTFRRLPJTTM-UHFFFAOYSA-N
MW464.60 g/mol
LogP6.68
Rot. Bonds17

About 7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol

7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol (PubChem CID 57075266) has the molecular formula C26H38F2N2O3 and a molecular weight of 464.60 g/mol. Its IUPAC name is 7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol.

Molecular Properties

Compound Name7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol
PubChem CID57075266
Molecular FormulaC26H38F2N2O3
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Name7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol
SMILESCCCCCCCCOc1ccc(-c2ncc(OCC(F)CCC(O)CCC)cn2)c(F)c1
InChIInChI=1S/C26H38F2N2O3/c1-3-5-6-7-8-9-15-32-22-13-14-24(25(28)16-22)26-29-17-23(18-30-26)33-19-20(27)11-12-21(31)10-4-2/h13-14,16-18,20-21,31H,3-12,15,19H2,1-2H3
InChIKeyFHKQTFRRLPJTTM-UHFFFAOYSA-N
XLogP6.68
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-4-heptoxyphenyl)-5-nonoxypyrimidine
CID 15065975
2-[2-fluoro-4-(6-fluoroheptyl)phenyl]-5-nonoxypyrimidine
CID 21197147
2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine
CID 102431433
2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine
CID 54370938
1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
CID 101044437
2-[4-(2-fluorooctoxy)phenyl]-5-(7,7,8,8,8-pentafluorooctoxy)pyrimidine
CID 102091638
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
5-(2-fluorodecoxy)-2-(4-hexoxyphenyl)pyridine
CID 139772001
2-(4-decoxy-2-fluorophenyl)dodecan-5-ol
CID 173372389
5-(2-fluorooctoxy)-2-(4-nonoxyphenyl)pyridine
CID 139772041

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol?
The IUPAC name of 7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol (CID 57075266) is 7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol.
What is the SMILES notation for 7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol?
The canonical SMILES for 7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol is CCCCCCCCOc1ccc(-c2ncc(OCC(F)CCC(O)CCC)cn2)c(F)c1.
What is the InChIKey of 7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol?
The InChIKey is FHKQTFRRLPJTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2N2O3/c1-3-5-6-7-8-9-15-32-22-13-14-24(25(28)16-22)26-29-17-23(18-30-26)33-19-20(27)11-12-21(31)10-4-2/h13-14,16-18,20-21,31H,3-12,15,19H2,1-2H3.
What are the key properties of 7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol?
7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol has a molecular weight of 464.60 g/mol, XLogP of 6.68, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-[2-(2-fluoro-4-octoxyphenyl)pyrimidin-5-yl]oxyoctan-4-ol is sourced from PubChem (CID 57075266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).