[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate

C36H45F3N2O4 — CID 14745800

IUPAC[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C36H45F3N2O4/c1-3-5-7-9-10-11-12-13-15-27-25-40-33(41-26-27)28-17-19-29(20-18-28)34(42)44-31-23-21-30(22-24-31)35(43)45-32(36(37,38)39)16-14-8-6-4-2/h17-26,32H,3-16H2,1-2H3
InChIKeyCFTVRAHFDXBRCG-UHFFFAOYSA-N
MW626.76 g/mol
LogP10.10
Rot. Bonds19

About [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate

[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate (PubChem CID 14745800) has the molecular formula C36H45F3N2O4 and a molecular weight of 626.76 g/mol. Its IUPAC name is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate
PubChem CID14745800
Molecular FormulaC36H45F3N2O4
Molecular Weight626.76 g/mol
Exact Mass626.33
IUPAC Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C36H45F3N2O4/c1-3-5-7-9-10-11-12-13-15-27-25-40-33(41-26-27)28-17-19-29(20-18-28)34(42)44-31-23-21-30(22-24-31)35(43)45-32(36(37,38)39)16-14-8-6-4-2/h17-26,32H,3-16H2,1-2H3
InChIKeyCFTVRAHFDXBRCG-UHFFFAOYSA-N
XLogP10.10
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate?
The IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate (CID 14745800) is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate is CCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate?
The InChIKey is CFTVRAHFDXBRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N2O4/c1-3-5-7-9-10-11-12-13-15-27-25-40-33(41-26-27)28-17-19-29(20-18-28)34(42)44-31-23-21-30(22-24-31)35(43)45-32(36(37,38)39)16-14-8-6-4-2/h17-26,32H,3-16H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate?
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate has a molecular weight of 626.76 g/mol, XLogP of 10.10, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-decylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 14745800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).