(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate

C29H30F3NO4 — CID 22913363

IUPAC(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C29H30F3NO4/c1-3-5-6-7-20-8-10-22(11-9-20)25-17-16-24(19-33-25)21-12-14-23(15-13-21)27(34)37-26(29(30,31)32)28(35)36-18-4-2/h8-17,19,26H,3-7,18H2,1-2H3
InChIKeyCDFNKTOQLXNEMZ-UHFFFAOYSA-N
MW513.56 g/mol
LogP7.19
Rot. Bonds11

About (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate

(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate (PubChem CID 22913363) has the molecular formula C29H30F3NO4 and a molecular weight of 513.56 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate
PubChem CID22913363
Molecular FormulaC29H30F3NO4
Molecular Weight513.56 g/mol
Exact Mass513.21
IUPAC Name(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C29H30F3NO4/c1-3-5-6-7-20-8-10-22(11-9-20)25-17-16-24(19-33-25)21-12-14-23(15-13-21)27(34)37-26(29(30,31)32)28(35)36-18-4-2/h8-17,19,26H,3-7,18H2,1-2H3
InChIKeyCDFNKTOQLXNEMZ-UHFFFAOYSA-N
XLogP7.19
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate?
The IUPAC name of (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate (CID 22913363) is (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate.
What is the SMILES notation for (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate?
The canonical SMILES for (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate is CCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc3)cn2)cc1.
What is the InChIKey of (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate?
The InChIKey is CDFNKTOQLXNEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO4/c1-3-5-6-7-20-8-10-22(11-9-20)25-17-16-24(19-33-25)21-12-14-23(15-13-21)27(34)37-26(29(30,31)32)28(35)36-18-4-2/h8-17,19,26H,3-7,18H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate?
(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate has a molecular weight of 513.56 g/mol, XLogP of 7.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-pentylphenyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 22913363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).