[4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate

C37H49F2NO3 — CID 139794389

IUPAC[4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate
SMILESCCCCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(=O)[C@@](C)(F)CCC)cc3)cn2)cc1F
InChIInChI=1S/C37H49F2NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-26-42-35-24-20-30(27-33(35)38)34-23-19-31(28-40-34)29-17-21-32(22-18-29)43-36(41)37(3,39)25-5-2/h17-24,27-28H,4-16,25-26H2,1-3H3/t37-/m0/s1
InChIKeyJAILIDOWKWRUTN-QNGWXLTQSA-N
MW593.80 g/mol
LogP11.07
Rot. Bonds20

About [4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate

[4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate (PubChem CID 139794389) has the molecular formula C37H49F2NO3 and a molecular weight of 593.80 g/mol. Its IUPAC name is [4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate.

Molecular Properties

Compound Name[4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate
PubChem CID139794389
Molecular FormulaC37H49F2NO3
Molecular Weight593.80 g/mol
Exact Mass593.37
IUPAC Name[4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate
SMILESCCCCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(=O)[C@@](C)(F)CCC)cc3)cn2)cc1F
InChIInChI=1S/C37H49F2NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-26-42-35-24-20-30(27-33(35)38)34-23-19-31(28-40-34)29-17-21-32(22-18-29)43-36(41)37(3,39)25-5-2/h17-24,27-28H,4-16,25-26H2,1-3H3/t37-/m0/s1
InChIKeyJAILIDOWKWRUTN-QNGWXLTQSA-N
XLogP11.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.80
LogP ≤ 511.07
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-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 102047449
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 15745204
[4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate
CID 19762061
[4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139777787
5-ethyl-2-(3-fluoro-4-octadecoxyphenyl)pyridine
CID 21286193
2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
CID 21286203
2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
CID 21286212
[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate
CID 139623279
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
CID 139639790
5-butyl-2-(3-fluoro-4-pentoxyphenyl)pyridine
CID 21286166
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate?
The IUPAC name of [4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate (CID 139794389) is [4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate.
What is the SMILES notation for [4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate?
The canonical SMILES for [4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate is CCCCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(=O)[C@@](C)(F)CCC)cc3)cn2)cc1F.
What is the InChIKey of [4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate?
The InChIKey is JAILIDOWKWRUTN-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H49F2NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-26-42-35-24-20-30(27-33(35)38)34-23-19-31(28-40-34)29-17-21-32(22-18-29)43-36(41)37(3,39)25-5-2/h17-24,27-28H,4-16,25-26H2,1-3H3/t37-/m0/s1.
What are the key properties of [4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate?
[4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate has a molecular weight of 593.80 g/mol, XLogP of 11.07, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-fluoro-4-tetradecoxyphenyl)-3-pyridinyl]phenyl] (2S)-2-fluoro-2-methylpentanoate is sourced from PubChem (CID 139794389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).