[4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate

C34H41F3N2O5 — CID 22913286

IUPAC[4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(COCCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C34H41F3N2O5/c1-3-5-6-7-8-9-10-11-12-25-22-38-31(39-23-25)26-13-15-27(16-14-26)32(40)43-29-19-17-28(18-20-29)33(41)44-30(34(35,36)37)24-42-21-4-2/h13-20,22-23,30H,3-12,21,24H2,1-2H3
InChIKeyZMGLIOQCWVZWGA-UHFFFAOYSA-N
MW614.71 g/mol
LogP8.56
Rot. Bonds18

About [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate

[4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate (PubChem CID 22913286) has the molecular formula C34H41F3N2O5 and a molecular weight of 614.71 g/mol. Its IUPAC name is [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate
PubChem CID22913286
Molecular FormulaC34H41F3N2O5
Molecular Weight614.71 g/mol
Exact Mass614.30
IUPAC Name[4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(COCCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C34H41F3N2O5/c1-3-5-6-7-8-9-10-11-12-25-22-38-31(39-23-25)26-13-15-27(16-14-26)32(40)43-29-19-17-28(18-20-29)33(41)44-30(34(35,36)37)24-42-21-4-2/h13-20,22-23,30H,3-12,21,24H2,1-2H3
InChIKeyZMGLIOQCWVZWGA-UHFFFAOYSA-N
XLogP8.56
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate?
The IUPAC name of [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate (CID 22913286) is [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate is CCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(COCCC)C(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate?
The InChIKey is ZMGLIOQCWVZWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N2O5/c1-3-5-6-7-8-9-10-11-12-25-22-38-31(39-23-25)26-13-15-27(16-14-26)32(40)43-29-19-17-28(18-20-29)33(41)44-30(34(35,36)37)24-42-21-4-2/h13-20,22-23,30H,3-12,21,24H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate?
[4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate has a molecular weight of 614.71 g/mol, XLogP of 8.56, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluoro-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(5-decylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 22913286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).