3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid

C27H30FNO5 — CID 86304247

IUPAC3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid
SMILESCOCCCOc1cc(C)c(-c2cccc(OCc3ccc(CCC(=O)O)c(F)c3)n2)c(C)c1
InChIInChI=1S/C27H30FNO5/c1-18-14-22(33-13-5-12-32-3)15-19(2)27(18)24-6-4-7-25(29-24)34-17-20-8-9-21(23(28)16-20)10-11-26(30)31/h4,6-9,14-16H,5,10-13,17H2,1-3H3,(H,30,31)
InChIKeyQYEKOCIXIOJXIZ-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.52
Rot. Bonds12

About 3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid

3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid (PubChem CID 86304247) has the molecular formula C27H30FNO5 and a molecular weight of 467.54 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid
PubChem CID86304247
Molecular FormulaC27H30FNO5
Molecular Weight467.54 g/mol
Exact Mass467.21
IUPAC Name3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid
SMILESCOCCCOc1cc(C)c(-c2cccc(OCc3ccc(CCC(=O)O)c(F)c3)n2)c(C)c1
InChIInChI=1S/C27H30FNO5/c1-18-14-22(33-13-5-12-32-3)15-19(2)27(18)24-6-4-7-25(29-24)34-17-20-8-9-21(23(28)16-20)10-11-26(30)31/h4,6-9,14-16H,5,10-13,17H2,1-3H3,(H,30,31)
InChIKeyQYEKOCIXIOJXIZ-UHFFFAOYSA-N
XLogP5.52
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid with MolForge

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Related Compounds

2-[(1S)-5-(3-{4-[5-(trifluoromethyl)pyridin-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110444
6-Fluoro-2-[2-Methyl-4-Phenoxy-5-(Propan-2-Yl)phenyl]quinoline-4-Carboxylic Acid
CID 71816353
2-[(1S)-5-{3-[4-(6-methylpyridin-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110443
6-(4-Benzo[1,3]dioxol-5-yl-6-phenyl-pyridin-2-yloxy)-hexanoic acid
CID 9865985
1-[[6-[(2-Methoxy-6-propyl-3-pyridinyl)methoxy]-1,5-dimethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11568622
4-(2-(2-Carboxyethyl)-3-(6-(4,6-diphenylpyridin-2-yloxy)hexyl)phenoxy)butanoic acid
CID 23501721
1-[[6-[(2-Methoxy-6-propyl-3-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 67195504
S(alpha)-methyl-6-(2-quinolinylmethoxy)-2-naphthaleneacetic acid
CID 129863
Picoxystrobin metabolite 2
CID 139597010
Tilnoprofenic acid
CID 3080818
6-(4,6-Diphenyl-pyridin-2-yloxy)-2-methyl-hexanoic acid
CID 9976757
6-[4-(2-Fluoro-phenyl)-6-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 9999755

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid (CID 86304247) is 3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid is COCCCOc1cc(C)c(-c2cccc(OCc3ccc(CCC(=O)O)c(F)c3)n2)c(C)c1.
What is the InChIKey of 3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid?
The InChIKey is QYEKOCIXIOJXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO5/c1-18-14-22(33-13-5-12-32-3)15-19(2)27(18)24-6-4-7-25(29-24)34-17-20-8-9-21(23(28)16-20)10-11-26(30)31/h4,6-9,14-16H,5,10-13,17H2,1-3H3,(H,30,31).
What are the key properties of 3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid?
3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid has a molecular weight of 467.54 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[6-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 86304247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).