3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate

C28H25F17N2O2 — CID 18964435

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCCCc1cnc(-c2ccc(CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1
InChIInChI=1S/C28H25F17N2O2/c1-2-3-4-5-17-14-46-20(47-15-17)18-9-6-16(7-10-18)8-11-19(48)49-13-12-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h6-7,9-10,14-15H,2-5,8,11-13H2,1H3
InChIKeyWJLROZLUAMVFII-UHFFFAOYSA-N
MW744.49 g/mol
LogP9.75
Rot. Bonds17

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate (PubChem CID 18964435) has the molecular formula C28H25F17N2O2 and a molecular weight of 744.49 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate
PubChem CID18964435
Molecular FormulaC28H25F17N2O2
Molecular Weight744.49 g/mol
Exact Mass744.16
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCCCc1cnc(-c2ccc(CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1
InChIInChI=1S/C28H25F17N2O2/c1-2-3-4-5-17-14-46-20(47-15-17)18-9-6-16(7-10-18)8-11-19(48)49-13-12-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h6-7,9-10,14-15H,2-5,8,11-13H2,1H3
InChIKeyWJLROZLUAMVFII-UHFFFAOYSA-N
XLogP9.75
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.49
LogP ≤ 59.75
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'}

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate (CID 18964435) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate is CCCCCc1cnc(-c2ccc(CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate?
The InChIKey is WJLROZLUAMVFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F17N2O2/c1-2-3-4-5-17-14-46-20(47-15-17)18-9-6-16(7-10-18)8-11-19(48)49-13-12-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h6-7,9-10,14-15H,2-5,8,11-13H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate has a molecular weight of 744.49 g/mol, XLogP of 9.75, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoate is sourced from PubChem (CID 18964435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).