7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate

C21H26FNO4 — CID 139651986

IUPAC7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate
SMILESCOCC(=O)OC(C)CCCCCc1ccc(-c2ccc(O)c(F)c2)nc1
InChIInChI=1S/C21H26FNO4/c1-15(27-21(25)14-26-2)6-4-3-5-7-16-8-10-19(23-13-16)17-9-11-20(24)18(22)12-17/h8-13,15,24H,3-7,14H2,1-2H3
InChIKeyCZOPLQNWFYUAPB-UHFFFAOYSA-N
MW375.44 g/mol
LogP4.27
Rot. Bonds10

About 7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate

7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate (PubChem CID 139651986) has the molecular formula C21H26FNO4 and a molecular weight of 375.44 g/mol. Its IUPAC name is 7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate.

Molecular Properties

Compound Name7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate
PubChem CID139651986
Molecular FormulaC21H26FNO4
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate
SMILESCOCC(=O)OC(C)CCCCCc1ccc(-c2ccc(O)c(F)c2)nc1
InChIInChI=1S/C21H26FNO4/c1-15(27-21(25)14-26-2)6-4-3-5-7-16-8-10-19(23-13-16)17-9-11-20(24)18(22)12-17/h8-13,15,24H,3-7,14H2,1-2H3
InChIKeyCZOPLQNWFYUAPB-UHFFFAOYSA-N
XLogP4.27
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.27
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

2-fluoro-4-[5-(4-nonylphenyl)pyrazin-2-yl]phenol
CID 135736656
4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate
CID 19822985
2-(3-fluoro-4-methoxyphenyl)-5-octylpyridine
CID 19850593
2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
CID 21286212
2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
CID 21286203
octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
CID 54176433
N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]formamide
CID 145277757
5-butyl-2-(3,4-difluorophenyl)pyridine
CID 70829894
2-fluoro-4-(5-octylpyrimidin-2-yl)phenol
CID 135689415
2-[(2S)-nonan-2-yl]-4-(5-pentyl-2-pyridinyl)benzoic acid
CID 70440597
5-[4-(5-hydroxypyrimidin-2-yl)phenyl]pentan-2-yl propanoate
CID 139651991
4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304

Frequently Asked Questions

What is the IUPAC name of 7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate?
The IUPAC name of 7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate (CID 139651986) is 7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate.
What is the SMILES notation for 7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate?
The canonical SMILES for 7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate is COCC(=O)OC(C)CCCCCc1ccc(-c2ccc(O)c(F)c2)nc1.
What is the InChIKey of 7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate?
The InChIKey is CZOPLQNWFYUAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO4/c1-15(27-21(25)14-26-2)6-4-3-5-7-16-8-10-19(23-13-16)17-9-11-20(24)18(22)12-17/h8-13,15,24H,3-7,14H2,1-2H3.
What are the key properties of 7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate?
7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate has a molecular weight of 375.44 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]heptan-2-yl 2-methoxyacetate is sourced from PubChem (CID 139651986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).