5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine

C35H45F3N2O2 — CID 19050336

IUPAC5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine
SMILESCCCCCCCc1ccc(-c2cnc(-c3ccc4c(c3F)C(F)(F)C(CCCCOCCCCCC)O4)nc2)cc1
InChIInChI=1S/C35H45F3N2O2/c1-3-5-7-9-10-14-26-16-18-27(19-17-26)28-24-39-34(40-25-28)29-20-21-30-32(33(29)36)35(37,38)31(42-30)15-11-13-23-41-22-12-8-6-4-2/h16-21,24-25,31H,3-15,22-23H2,1-2H3
InChIKeyWVKNOCJMXUVJMU-UHFFFAOYSA-N
MW582.75 g/mol
LogP10.08
Rot. Bonds18

About 5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine

5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine (PubChem CID 19050336) has the molecular formula C35H45F3N2O2 and a molecular weight of 582.75 g/mol. Its IUPAC name is 5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine.

Molecular Properties

Compound Name5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine
PubChem CID19050336
Molecular FormulaC35H45F3N2O2
Molecular Weight582.75 g/mol
Exact Mass582.34
IUPAC Name5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine
SMILESCCCCCCCc1ccc(-c2cnc(-c3ccc4c(c3F)C(F)(F)C(CCCCOCCCCCC)O4)nc2)cc1
InChIInChI=1S/C35H45F3N2O2/c1-3-5-7-9-10-14-26-16-18-27(19-17-26)28-24-39-34(40-25-28)29-20-21-30-32(33(29)36)35(37,38)31(42-30)15-11-13-23-41-22-12-8-6-4-2/h16-21,24-25,31H,3-15,22-23H2,1-2H3
InChIKeyWVKNOCJMXUVJMU-UHFFFAOYSA-N
XLogP10.08
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine
CID 19050271
3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine
CID 19050461
CID 19050285
CID 19050285
2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine
CID 19050398
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
2-(4-fluorophenyl)-5-(4-hexylphenyl)pyrimidine
CID 22089512
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine
CID 139657583
5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine
CID 57187765

Frequently Asked Questions

What is the IUPAC name of 5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine?
The IUPAC name of 5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine (CID 19050336) is 5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine.
What is the SMILES notation for 5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine?
The canonical SMILES for 5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine is CCCCCCCc1ccc(-c2cnc(-c3ccc4c(c3F)C(F)(F)C(CCCCOCCCCCC)O4)nc2)cc1.
What is the InChIKey of 5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine?
The InChIKey is WVKNOCJMXUVJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3N2O2/c1-3-5-7-9-10-14-26-16-18-27(19-17-26)28-24-39-34(40-25-28)29-20-21-30-32(33(29)36)35(37,38)31(42-30)15-11-13-23-41-22-12-8-6-4-2/h16-21,24-25,31H,3-15,22-23H2,1-2H3.
What are the key properties of 5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine?
5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine has a molecular weight of 582.75 g/mol, XLogP of 10.08, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine is sourced from PubChem (CID 19050336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).