[1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate

C28H39F3N2O5 — CID 22913386

IUPAC[1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate
SMILESCCCCCCCCOc1ccc(-c2ncc(OCC(OC(=O)C(C)OCCCC)C(F)(F)F)cn2)cc1
InChIInChI=1S/C28H39F3N2O5/c1-4-6-8-9-10-11-17-36-23-14-12-22(13-15-23)26-32-18-24(19-33-26)37-20-25(28(29,30)31)38-27(34)21(3)35-16-7-5-2/h12-15,18-19,21,25H,4-11,16-17,20H2,1-3H3
InChIKeyJAZBXCGBTOHKFH-UHFFFAOYSA-N
MW540.62 g/mol
LogP6.94
Rot. Bonds18

About [1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate

[1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate (PubChem CID 22913386) has the molecular formula C28H39F3N2O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate
PubChem CID22913386
Molecular FormulaC28H39F3N2O5
Molecular Weight540.62 g/mol
Exact Mass540.28
IUPAC Name[1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate
SMILESCCCCCCCCOc1ccc(-c2ncc(OCC(OC(=O)C(C)OCCCC)C(F)(F)F)cn2)cc1
InChIInChI=1S/C28H39F3N2O5/c1-4-6-8-9-10-11-17-36-23-14-12-22(13-15-23)26-32-18-24(19-33-26)37-20-25(28(29,30)31)38-27(34)21(3)35-16-7-5-2/h12-15,18-19,21,25H,4-11,16-17,20H2,1-3H3
InChIKeyJAZBXCGBTOHKFH-UHFFFAOYSA-N
XLogP6.94
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866108
1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate
CID 19866106
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866113
2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine
CID 22913188
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine
CID 22913252
2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine
CID 70437697
2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine
CID 18647381
1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate
CID 19866153
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843796

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate?
The IUPAC name of [1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate (CID 22913386) is [1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate.
What is the SMILES notation for [1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate?
The canonical SMILES for [1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate is CCCCCCCCOc1ccc(-c2ncc(OCC(OC(=O)C(C)OCCCC)C(F)(F)F)cn2)cc1.
What is the InChIKey of [1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate?
The InChIKey is JAZBXCGBTOHKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N2O5/c1-4-6-8-9-10-11-17-36-23-14-12-22(13-15-23)26-32-18-24(19-33-26)37-20-25(28(29,30)31)38-27(34)21(3)35-16-7-5-2/h12-15,18-19,21,25H,4-11,16-17,20H2,1-3H3.
What are the key properties of [1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate?
[1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate has a molecular weight of 540.62 g/mol, XLogP of 6.94, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate is sourced from PubChem (CID 22913386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).