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

C31H34F3NO4 — CID 22913248

IUPAC(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C31H34F3NO4/c1-3-5-6-7-8-9-22-10-12-24(13-11-22)27-19-18-26(21-35-27)23-14-16-25(17-15-23)29(36)39-28(31(32,33)34)30(37)38-20-4-2/h10-19,21,28H,3-9,20H2,1-2H3
InChIKeyFEFMGVNCBAUIIG-UHFFFAOYSA-N
MW541.61 g/mol
LogP7.97
Rot. Bonds13

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

(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate (PubChem CID 22913248) has the molecular formula C31H34F3NO4 and a molecular weight of 541.61 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
PubChem CID22913248
Molecular FormulaC31H34F3NO4
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Name(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C31H34F3NO4/c1-3-5-6-7-8-9-22-10-12-24(13-11-22)27-19-18-26(21-35-27)23-14-16-25(17-15-23)29(36)39-28(31(32,33)34)30(37)38-20-4-2/h10-19,21,28H,3-9,20H2,1-2H3
InChIKeyFEFMGVNCBAUIIG-UHFFFAOYSA-N
XLogP7.97
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate?
The IUPAC name of (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate (CID 22913248) is (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate.
What is the SMILES notation for (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate?
The canonical SMILES for (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate is CCCCCCCc1ccc(-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-heptylphenyl)-3-pyridinyl]benzoate?
The InChIKey is FEFMGVNCBAUIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3NO4/c1-3-5-6-7-8-9-22-10-12-24(13-11-22)27-19-18-26(21-35-27)23-14-16-25(17-15-23)29(36)39-28(31(32,33)34)30(37)38-20-4-2/h10-19,21,28H,3-9,20H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate?
(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate has a molecular weight of 541.61 g/mol, XLogP of 7.97, 13 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-heptylphenyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 22913248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).