[3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate

C30H33F4NO3 — CID 67846530

IUPAC[3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate
SMILESCCCCCOC(C(=O)Oc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)nc2)c(F)c1)C(F)(F)F
InChIInChI=1S/C30H33F4NO3/c1-3-5-7-9-21-10-12-22(13-11-21)27-17-14-23(20-35-27)25-16-15-24(19-26(25)31)38-29(36)28(30(32,33)34)37-18-8-6-4-2/h10-17,19-20,28H,3-9,18H2,1-2H3
InChIKeyXYESWJFQXOHRDD-UHFFFAOYSA-N
MW531.59 g/mol
LogP8.33
Rot. Bonds13

About [3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate

[3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate (PubChem CID 67846530) has the molecular formula C30H33F4NO3 and a molecular weight of 531.59 g/mol. Its IUPAC name is [3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate.

Molecular Properties

Compound Name[3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate
PubChem CID67846530
Molecular FormulaC30H33F4NO3
Molecular Weight531.59 g/mol
Exact Mass531.24
IUPAC Name[3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate
SMILESCCCCCOC(C(=O)Oc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)nc2)c(F)c1)C(F)(F)F
InChIInChI=1S/C30H33F4NO3/c1-3-5-7-9-21-10-12-22(13-11-21)27-17-14-23(20-35-27)25-16-15-24(19-26(25)31)38-29(36)28(30(32,33)34)37-18-8-6-4-2/h10-17,19-20,28H,3-9,18H2,1-2H3
InChIKeyXYESWJFQXOHRDD-UHFFFAOYSA-N
XLogP8.33
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate
CID 22913170
2-[4-(2-fluoro-4-hexoxyphenyl)phenyl]-5-pentylpyridine
CID 19859496
2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine
CID 158808358
2-[4-(2-fluoro-4-hexoxyphenyl)phenyl]-5-propylpyridine
CID 19859168
2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine
CID 19859795
2-(2-fluoro-4-hexylphenyl)-5-(4-nonoxyphenyl)pyridine
CID 19859636
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
(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate
CID 22913550
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

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate?
The IUPAC name of [3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate (CID 67846530) is [3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate.
What is the SMILES notation for [3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate?
The canonical SMILES for [3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate is CCCCCOC(C(=O)Oc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)nc2)c(F)c1)C(F)(F)F.
What is the InChIKey of [3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate?
The InChIKey is XYESWJFQXOHRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4NO3/c1-3-5-7-9-21-10-12-22(13-11-21)27-17-14-23(20-35-27)25-16-15-24(19-26(25)31)38-29(36)28(30(32,33)34)37-18-8-6-4-2/h10-17,19-20,28H,3-9,18H2,1-2H3.
What are the key properties of [3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate?
[3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate has a molecular weight of 531.59 g/mol, XLogP of 8.33, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[6-(4-pentylphenyl)-3-pyridinyl]phenyl] 3,3,3-trifluoro-2-pentoxypropanoate is sourced from PubChem (CID 67846530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).