1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol

C25H36FNO4 — CID 19768417

IUPAC1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol
SMILESCCCCCCCOc1ccc(-c2ccc(OCC(O)CCOCCC)cc2F)nc1
InChIInChI=1S/C25H36FNO4/c1-3-5-6-7-8-15-30-22-10-12-25(27-18-22)23-11-9-21(17-24(23)26)31-19-20(28)13-16-29-14-4-2/h9-12,17-18,20,28H,3-8,13-16,19H2,1-2H3
InChIKeyJXAAFNJNMPVICJ-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.79
Rot. Bonds16

About 1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol

1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol (PubChem CID 19768417) has the molecular formula C25H36FNO4 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol.

Molecular Properties

Compound Name1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol
PubChem CID19768417
Molecular FormulaC25H36FNO4
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC Name1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol
SMILESCCCCCCCOc1ccc(-c2ccc(OCC(O)CCOCCC)cc2F)nc1
InChIInChI=1S/C25H36FNO4/c1-3-5-6-7-8-15-30-22-10-12-25(27-18-22)23-11-9-21(17-24(23)26)31-19-20(28)13-16-29-14-4-2/h9-12,17-18,20,28H,3-8,13-16,19H2,1-2H3
InChIKeyJXAAFNJNMPVICJ-UHFFFAOYSA-N
XLogP5.79
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Hexyl-2-pyridin-3-yloxyphenol
CID 44450159
Mut-37307
CID 25020641
5-Ethyl-4-Fluoro-2-[(2-Methylpyridin-3-Yl)oxy]phenol
CID 124201637
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
alpha-(4-Methoxyphenyl)-2-pyridinemethanol
CID 99004
2-(4-Butoxyphenyl)pyridine
CID 11322128
2-[3-(Pyridin-2-ylmethoxy)phenyl]heptan-2-ol
CID 14349154
Pyridin-2-yl-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methanol
CID 56652017
3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 71519630
(S)-pyridin-2-yl(1-(4-(trifluoromethoxy)phenyl)cyclobutyl)methanol
CID 89524608
Naaa-IN-6
CID 118524884
2-(4-Methoxyphenyl)pyridin-3-ol
CID 843960

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol?
The IUPAC name of 1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol (CID 19768417) is 1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol.
What is the SMILES notation for 1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol?
The canonical SMILES for 1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol is CCCCCCCOc1ccc(-c2ccc(OCC(O)CCOCCC)cc2F)nc1.
What is the InChIKey of 1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol?
The InChIKey is JXAAFNJNMPVICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FNO4/c1-3-5-6-7-8-15-30-22-10-12-25(27-18-22)23-11-9-21(17-24(23)26)31-19-20(28)13-16-29-14-4-2/h9-12,17-18,20,28H,3-8,13-16,19H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol?
1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol has a molecular weight of 433.56 g/mol, XLogP of 5.79, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(5-heptoxy-2-pyridinyl)phenoxy]-4-propoxybutan-2-ol is sourced from PubChem (CID 19768417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).