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

C29H27F17N2O2 — CID 18964500

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCCCCc1cnc(-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/C29H27F17N2O2/c1-2-3-4-5-6-18-15-47-21(48-16-18)19-10-7-17(8-11-19)9-12-20(49)50-14-13-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h7-8,10-11,15-16H,2-6,9,12-14H2,1H3
InChIKeyDEBQOSSUSQFZJQ-UHFFFAOYSA-N
MW758.51 g/mol
LogP10.14
Rot. Bonds18

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-hexylpyrimidin-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-hexylpyrimidin-2-yl)phenyl]propanoate (PubChem CID 18964500) has the molecular formula C29H27F17N2O2 and a molecular weight of 758.51 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-hexylpyrimidin-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-hexylpyrimidin-2-yl)phenyl]propanoate
PubChem CID18964500
Molecular FormulaC29H27F17N2O2
Molecular Weight758.51 g/mol
Exact Mass758.18
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-hexylpyrimidin-2-yl)phenyl]propanoate
SMILESCCCCCCc1cnc(-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/C29H27F17N2O2/c1-2-3-4-5-6-18-15-47-21(48-16-18)19-10-7-17(8-11-19)9-12-20(49)50-14-13-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h7-8,10-11,15-16H,2-6,9,12-14H2,1H3
InChIKeyDEBQOSSUSQFZJQ-UHFFFAOYSA-N
XLogP10.14
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.51
LogP ≤ 510.14
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-hexylpyrimidin-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-hexylpyrimidin-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-hexylpyrimidin-2-yl)phenyl]propanoate (CID 18964500) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-hexylpyrimidin-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-hexylpyrimidin-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-hexylpyrimidin-2-yl)phenyl]propanoate is CCCCCCc1cnc(-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-hexylpyrimidin-2-yl)phenyl]propanoate?
The InChIKey is DEBQOSSUSQFZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F17N2O2/c1-2-3-4-5-6-18-15-47-21(48-16-18)19-10-7-17(8-11-19)9-12-20(49)50-14-13-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h7-8,10-11,15-16H,2-6,9,12-14H2,1H3.
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-hexylpyrimidin-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-hexylpyrimidin-2-yl)phenyl]propanoate has a molecular weight of 758.51 g/mol, XLogP of 10.14, 18 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-hexylpyrimidin-2-yl)phenyl]propanoate is sourced from PubChem (CID 18964500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).