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

C25H19F17N2O2 — CID 18964429

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate
SMILESCCc1cnc(-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/C25H19F17N2O2/c1-2-13-11-43-17(44-12-13)15-6-3-14(4-7-15)5-8-16(45)46-10-9-18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)42/h3-4,6-7,11-12H,2,5,8-10H2,1H3
InChIKeyVAGYMKGTCZKHPV-UHFFFAOYSA-N
MW702.40 g/mol
LogP8.58
Rot. Bonds14

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-ethylpyrimidin-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-ethylpyrimidin-2-yl)phenyl]propanoate (PubChem CID 18964429) has the molecular formula C25H19F17N2O2 and a molecular weight of 702.40 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-ethylpyrimidin-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-ethylpyrimidin-2-yl)phenyl]propanoate
PubChem CID18964429
Molecular FormulaC25H19F17N2O2
Molecular Weight702.40 g/mol
Exact Mass702.12
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-ethylpyrimidin-2-yl)phenyl]propanoate
SMILESCCc1cnc(-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/C25H19F17N2O2/c1-2-13-11-43-17(44-12-13)15-6-3-14(4-7-15)5-8-16(45)46-10-9-18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)42/h3-4,6-7,11-12H,2,5,8-10H2,1H3
InChIKeyVAGYMKGTCZKHPV-UHFFFAOYSA-N
XLogP8.58
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.40
LogP ≤ 58.58
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-ethylpyrimidin-2-yl)phenyl]propanoate with MolForge

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Related Compounds

sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231692
sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231694
2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 46231695
sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231749
sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231821
Ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate
CID 118307527
6-({(Z)-[Phenyl(pyrimidin-5-yl)methylidene]amino}oxy)hexanoic acid
CID 10686657
Ethyl 4-(cyclopropylmethyl)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate
CID 16191646
8-(4,5-Diphenylpyrimidin-2-yl)oxyoctanoic acid
CID 10340354
3-(4-Pyrimidin-5-ylphenyl)hex-4-ynoic acid
CID 170551872
Ethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate
CID 129010751
9-(4,5-Diphenylpyrimidin-2-yl)oxynonanoic acid
CID 10069787

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-ethylpyrimidin-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-ethylpyrimidin-2-yl)phenyl]propanoate (CID 18964429) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[4-(5-ethylpyrimidin-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-ethylpyrimidin-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-ethylpyrimidin-2-yl)phenyl]propanoate is CCc1cnc(-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-ethylpyrimidin-2-yl)phenyl]propanoate?
The InChIKey is VAGYMKGTCZKHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F17N2O2/c1-2-13-11-43-17(44-12-13)15-6-3-14(4-7-15)5-8-16(45)46-10-9-18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)42/h3-4,6-7,11-12H,2,5,8-10H2,1H3.
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-ethylpyrimidin-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-ethylpyrimidin-2-yl)phenyl]propanoate has a molecular weight of 702.40 g/mol, XLogP of 8.58, 14 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-ethylpyrimidin-2-yl)phenyl]propanoate is sourced from PubChem (CID 18964429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).