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

C33H38F3NO4 — CID 22913550

IUPAC(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C33H38F3NO4/c1-3-5-6-7-8-9-10-11-24-12-14-26(15-13-24)29-21-20-28(23-37-29)25-16-18-27(19-17-25)31(38)41-30(33(34,35)36)32(39)40-22-4-2/h12-21,23,30H,3-11,22H2,1-2H3
InChIKeyWBYFHZWNSCZWJA-UHFFFAOYSA-N
MW569.66 g/mol
LogP8.75
Rot. Bonds15

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

(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate (PubChem CID 22913550) has the molecular formula C33H38F3NO4 and a molecular weight of 569.66 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate
PubChem CID22913550
Molecular FormulaC33H38F3NO4
Molecular Weight569.66 g/mol
Exact Mass569.28
IUPAC Name(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C33H38F3NO4/c1-3-5-6-7-8-9-10-11-24-12-14-26(15-13-24)29-21-20-28(23-37-29)25-16-18-27(19-17-25)31(38)41-30(33(34,35)36)32(39)40-22-4-2/h12-21,23,30H,3-11,22H2,1-2H3
InChIKeyWBYFHZWNSCZWJA-UHFFFAOYSA-N
XLogP8.75
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 58.75
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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Related Compounds

(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate
CID 22913559
[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate
CID 22913544
[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate
CID 22913203
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
CID 139802770
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-tetradecylphenyl)-2-pyridinyl]benzoate
CID 139802703
7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
CID 139802632
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate
CID 139802609
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate
CID 139802708
octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
CID 54176433
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-butylphenyl)-3-pyridinyl]benzoate
CID 139802712
3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate
CID 161170557
3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate
CID 139786514

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate?
The IUPAC name of (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate (CID 22913550) is (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate.
What is the SMILES notation for (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate?
The canonical SMILES for (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate is CCCCCCCCCc1ccc(-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-nonylphenyl)-3-pyridinyl]benzoate?
The InChIKey is WBYFHZWNSCZWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3NO4/c1-3-5-6-7-8-9-10-11-24-12-14-26(15-13-24)29-21-20-28(23-37-29)25-16-18-27(19-17-25)31(38)41-30(33(34,35)36)32(39)40-22-4-2/h12-21,23,30H,3-11,22H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate?
(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate has a molecular weight of 569.66 g/mol, XLogP of 8.75, 15 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-nonylphenyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 22913550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).