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

C27H23F17N2O2 — CID 18964493

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-butylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCCc1cnc(-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/C27H23F17N2O2/c1-2-3-4-16-13-45-19(46-14-16)17-8-5-15(6-9-17)7-10-18(47)48-12-11-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h5-6,8-9,13-14H,2-4,7,10-12H2,1H3
InChIKeyZDTLIXVTBLDHQJ-UHFFFAOYSA-N
MW730.46 g/mol
LogP9.36
Rot. Bonds16

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-butylpyrimidin-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-butylpyrimidin-2-yl)phenyl]propanoate (PubChem CID 18964493) has the molecular formula C27H23F17N2O2 and a molecular weight of 730.46 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-butylpyrimidin-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-butylpyrimidin-2-yl)phenyl]propanoate
PubChem CID18964493
Molecular FormulaC27H23F17N2O2
Molecular Weight730.46 g/mol
Exact Mass730.15
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-butylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCCc1cnc(-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/C27H23F17N2O2/c1-2-3-4-16-13-45-19(46-14-16)17-8-5-15(6-9-17)7-10-18(47)48-12-11-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h5-6,8-9,13-14H,2-4,7,10-12H2,1H3
InChIKeyZDTLIXVTBLDHQJ-UHFFFAOYSA-N
XLogP9.36
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.46
LogP ≤ 59.36
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-butylpyrimidin-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-butylpyrimidin-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-butylpyrimidin-2-yl)phenyl]propanoate (CID 18964493) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-butylpyrimidin-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-butylpyrimidin-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-butylpyrimidin-2-yl)phenyl]propanoate is CCCCc1cnc(-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-butylpyrimidin-2-yl)phenyl]propanoate?
The InChIKey is ZDTLIXVTBLDHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F17N2O2/c1-2-3-4-16-13-45-19(46-14-16)17-8-5-15(6-9-17)7-10-18(47)48-12-11-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h5-6,8-9,13-14H,2-4,7,10-12H2,1H3.
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-butylpyrimidin-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-butylpyrimidin-2-yl)phenyl]propanoate has a molecular weight of 730.46 g/mol, XLogP of 9.36, 16 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-butylpyrimidin-2-yl)phenyl]propanoate is sourced from PubChem (CID 18964493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).