6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate

C37H48F3NO3 — CID 139802708

IUPAC6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OCCCCCCOC(C)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C37H48F3NO3/c1-3-4-5-6-7-8-9-12-15-30-16-18-32(19-17-30)35-25-24-34(28-41-35)31-20-22-33(23-21-31)36(42)44-27-14-11-10-13-26-43-29(2)37(38,39)40/h16-25,28-29H,3-15,26-27H2,1-2H3
InChIKeyFADRLESKQMDTHL-UHFFFAOYSA-N
MW611.79 g/mol
LogP10.78
Rot. Bonds20

About 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate

6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate (PubChem CID 139802708) has the molecular formula C37H48F3NO3 and a molecular weight of 611.79 g/mol. Its IUPAC name is 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Name6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate
PubChem CID139802708
Molecular FormulaC37H48F3NO3
Molecular Weight611.79 g/mol
Exact Mass611.36
IUPAC Name6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OCCCCCCOC(C)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C37H48F3NO3/c1-3-4-5-6-7-8-9-12-15-30-16-18-32(19-17-30)35-25-24-34(28-41-35)31-20-22-33(23-21-31)36(42)44-27-14-11-10-13-26-43-29(2)37(38,39)40/h16-25,28-29H,3-15,26-27H2,1-2H3
InChIKeyFADRLESKQMDTHL-UHFFFAOYSA-N
XLogP10.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 510.78
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-[5-(4-hexylphenyl)-2-pyridinyl]benzoate
CID 139802609
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-[6-(4-decylphenyl)-3-pyridinyl]benzoate?
The IUPAC name of 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate (CID 139802708) is 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate.
What is the SMILES notation for 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate?
The canonical SMILES for 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate is CCCCCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OCCCCCCOC(C)C(F)(F)F)cc3)cn2)cc1.
What is the InChIKey of 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate?
The InChIKey is FADRLESKQMDTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F3NO3/c1-3-4-5-6-7-8-9-12-15-30-16-18-32(19-17-30)35-25-24-34(28-41-35)31-20-22-33(23-21-31)36(42)44-27-14-11-10-13-26-43-29(2)37(38,39)40/h16-25,28-29H,3-15,26-27H2,1-2H3.
What are the key properties of 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate?
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate has a molecular weight of 611.79 g/mol, XLogP of 10.78, 20 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-[6-(4-decylphenyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 139802708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).