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

C26H21F17N2O2 — CID 18964453

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCc1cnc(-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/C26H21F17N2O2/c1-2-3-15-12-44-18(45-13-15)16-7-4-14(5-8-16)6-9-17(46)47-11-10-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h4-5,7-8,12-13H,2-3,6,9-11H2,1H3
InChIKeyBRASHDQAVMTRTJ-UHFFFAOYSA-N
MW716.43 g/mol
LogP8.97
Rot. Bonds15

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-propylpyrimidin-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-propylpyrimidin-2-yl)phenyl]propanoate (PubChem CID 18964453) has the molecular formula C26H21F17N2O2 and a molecular weight of 716.43 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-propylpyrimidin-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-propylpyrimidin-2-yl)phenyl]propanoate
PubChem CID18964453
Molecular FormulaC26H21F17N2O2
Molecular Weight716.43 g/mol
Exact Mass716.13
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-propylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCc1cnc(-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/C26H21F17N2O2/c1-2-3-15-12-44-18(45-13-15)16-7-4-14(5-8-16)6-9-17(46)47-11-10-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h4-5,7-8,12-13H,2-3,6,9-11H2,1H3
InChIKeyBRASHDQAVMTRTJ-UHFFFAOYSA-N
XLogP8.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.43
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-propylpyrimidin-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-propylpyrimidin-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-propylpyrimidin-2-yl)phenyl]propanoate (CID 18964453) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-propylpyrimidin-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-propylpyrimidin-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-propylpyrimidin-2-yl)phenyl]propanoate is CCCc1cnc(-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-propylpyrimidin-2-yl)phenyl]propanoate?
The InChIKey is BRASHDQAVMTRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F17N2O2/c1-2-3-15-12-44-18(45-13-15)16-7-4-14(5-8-16)6-9-17(46)47-11-10-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h4-5,7-8,12-13H,2-3,6,9-11H2,1H3.
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-propylpyrimidin-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-propylpyrimidin-2-yl)phenyl]propanoate has a molecular weight of 716.43 g/mol, XLogP of 8.97, 15 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-propylpyrimidin-2-yl)phenyl]propanoate is sourced from PubChem (CID 18964453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).