3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid

C26H26FNO6 — CID 123472115

IUPAC3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCONC(=COc1ccc(COc2ccc(CCC(=O)O)c(F)c2)cc1OC)c1ccccc1
InChIInChI=1S/C26H26FNO6/c1-31-25-14-18(16-33-21-11-9-19(22(27)15-21)10-13-26(29)30)8-12-24(25)34-17-23(28-32-2)20-6-4-3-5-7-20/h3-9,11-12,14-15,17,28H,10,13,16H2,1-2H3,(H,29,30)
InChIKeyVDGLGMLRUSVRPP-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.96
Rot. Bonds12

About 3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid

3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 123472115) has the molecular formula C26H26FNO6 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid
PubChem CID123472115
Molecular FormulaC26H26FNO6
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Name3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCONC(=COc1ccc(COc2ccc(CCC(=O)O)c(F)c2)cc1OC)c1ccccc1
InChIInChI=1S/C26H26FNO6/c1-31-25-14-18(16-33-21-11-9-19(22(27)15-21)10-13-26(29)30)8-12-24(25)34-17-23(28-32-2)20-6-4-3-5-7-20/h3-9,11-12,14-15,17,28H,10,13,16H2,1-2H3,(H,29,30)
InChIKeyVDGLGMLRUSVRPP-UHFFFAOYSA-N
XLogP4.96
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 172961080
2-methoxy-4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]benzaldehyde
CID 123326670
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
4-[[4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]benzaldehyde
CID 123442241
3-[2-fluoro-4-[(5-formyl-4-methoxythiophen-2-yl)methoxy]phenyl]propanoic acid
CID 141296713
[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-phenylmethanone
CID 7717780
3-[2-fluoro-4-[[3-methoxy-4-[(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 58230566
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
3-[2-fluoro-4-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 58903194
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid (CID 123472115) is 3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid is CONC(=COc1ccc(COc2ccc(CCC(=O)O)c(F)c2)cc1OC)c1ccccc1.
What is the InChIKey of 3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is VDGLGMLRUSVRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO6/c1-31-25-14-18(16-33-21-11-9-19(22(27)15-21)10-13-26(29)30)8-12-24(25)34-17-23(28-32-2)20-6-4-3-5-7-20/h3-9,11-12,14-15,17,28H,10,13,16H2,1-2H3,(H,29,30).
What are the key properties of 3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid?
3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 467.49 g/mol, XLogP of 4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 123472115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).