6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate

C33H40F3NO3 — CID 139802609

IUPAC6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OCCCCCCOC(C)C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C33H40F3NO3/c1-3-4-5-8-11-26-12-14-27(15-13-26)30-20-21-31(37-24-30)28-16-18-29(19-17-28)32(38)40-23-10-7-6-9-22-39-25(2)33(34,35)36/h12-21,24-25H,3-11,22-23H2,1-2H3
InChIKeyZYAFWZUTTVFOOJ-UHFFFAOYSA-N
MW555.68 g/mol
LogP9.22
Rot. Bonds16

About 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate

6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate (PubChem CID 139802609) has the molecular formula C33H40F3NO3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Name6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate
PubChem CID139802609
Molecular FormulaC33H40F3NO3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC Name6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OCCCCCCOC(C)C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C33H40F3NO3/c1-3-4-5-8-11-26-12-14-27(15-13-26)30-20-21-31(37-24-30)28-16-18-29(19-17-28)32(38)40-23-10-7-6-9-22-39-25(2)33(34,35)36/h12-21,24-25H,3-11,22-23H2,1-2H3
InChIKeyZYAFWZUTTVFOOJ-UHFFFAOYSA-N
XLogP9.22
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-tetradecylphenyl)-2-pyridinyl]benzoate
CID 139802703
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
CID 139802770
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-[6-(4-decylphenyl)-3-pyridinyl]benzoate
CID 139802708
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-butylphenyl)-3-pyridinyl]benzoate
CID 139802712
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-nonoxyphenyl)-3-pyridinyl]benzoate
CID 139802755
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate
CID 139802676
(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate
CID 22913550
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate
CID 139786514
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-butyl-2-pyridinyl)benzoate
CID 139786470

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate?
The IUPAC name of 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate (CID 139802609) is 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate.
What is the SMILES notation for 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate?
The canonical SMILES for 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate is CCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OCCCCCCOC(C)C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate?
The InChIKey is ZYAFWZUTTVFOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3NO3/c1-3-4-5-8-11-26-12-14-27(15-13-26)30-20-21-31(37-24-30)28-16-18-29(19-17-28)32(38)40-23-10-7-6-9-22-39-25(2)33(34,35)36/h12-21,24-25H,3-11,22-23H2,1-2H3.
What are the key properties of 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate?
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate has a molecular weight of 555.68 g/mol, XLogP of 9.22, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate is sourced from PubChem (CID 139802609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).