2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate

C25H28F8N2O2 — CID 18964510

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCCCCCc1ccnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2)n1
InChIInChI=1S/C25H28F8N2O2/c1-2-3-4-5-6-7-19-14-15-34-21(35-19)18-11-8-17(9-12-18)10-13-20(36)37-16-23(28,29)25(32,33)24(30,31)22(26)27/h8-9,11-12,14-15,22H,2-7,10,13,16H2,1H3
InChIKeyJQTLTHNVPVSDPG-UHFFFAOYSA-N
MW540.50 g/mol
LogP7.30
Rot. Bonds15

About 2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate

2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate (PubChem CID 18964510) has the molecular formula C25H28F8N2O2 and a molecular weight of 540.50 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate
PubChem CID18964510
Molecular FormulaC25H28F8N2O2
Molecular Weight540.50 g/mol
Exact Mass540.20
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCCCCCc1ccnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2)n1
InChIInChI=1S/C25H28F8N2O2/c1-2-3-4-5-6-7-19-14-15-34-21(35-19)18-11-8-17(9-12-18)10-13-20(36)37-16-23(28,29)25(32,33)24(30,31)22(26)27/h8-9,11-12,14-15,22H,2-7,10,13,16H2,1H3
InChIKeyJQTLTHNVPVSDPG-UHFFFAOYSA-N
XLogP7.30
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate (CID 18964510) is 2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate is CCCCCCCc1ccnc(-c2ccc(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2)n1.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate?
The InChIKey is JQTLTHNVPVSDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F8N2O2/c1-2-3-4-5-6-7-19-14-15-34-21(35-19)18-11-8-17(9-12-18)10-13-20(36)37-16-23(28,29)25(32,33)24(30,31)22(26)27/h8-9,11-12,14-15,22H,2-7,10,13,16H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate?
2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate has a molecular weight of 540.50 g/mol, XLogP of 7.30, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 3-[4-(4-heptylpyrimidin-2-yl)phenyl]propanoate is sourced from PubChem (CID 18964510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).