2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid

C25H23FO6 — CID 156703595

IUPAC2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)c(F)c3)c2)cc1
InChIInChI=1S/C25H23FO6/c1-29-20-8-5-17(6-9-20)3-4-18-11-21(30-2)14-22(12-18)31-15-19-7-10-24(23(26)13-19)32-16-25(27)28/h3-14H,15-16H2,1-2H3,(H,27,28)/b4-3+
InChIKeyQASIQJGISCBDLW-ONEGZZNKSA-N
MW438.45 g/mol
LogP5.06
Rot. Bonds10

About 2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid

2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid (PubChem CID 156703595) has the molecular formula C25H23FO6 and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid
PubChem CID156703595
Molecular FormulaC25H23FO6
Molecular Weight438.45 g/mol
Exact Mass438.15
IUPAC Name2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)c(F)c3)c2)cc1
InChIInChI=1S/C25H23FO6/c1-29-20-8-5-17(6-9-20)3-4-18-11-21(30-2)14-22(12-18)31-15-19-7-10-24(23(26)13-19)32-16-25(27)28/h3-14H,15-16H2,1-2H3,(H,27,28)/b4-3+
InChIKeyQASIQJGISCBDLW-ONEGZZNKSA-N
XLogP5.06
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid (CID 156703595) is 2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid is COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)c(F)c3)c2)cc1.
What is the InChIKey of 2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid?
The InChIKey is QASIQJGISCBDLW-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H23FO6/c1-29-20-8-5-17(6-9-20)3-4-18-11-21(30-2)14-22(12-18)31-15-19-7-10-24(23(26)13-19)32-16-25(27)28/h3-14H,15-16H2,1-2H3,(H,27,28)/b4-3+.
What are the key properties of 2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid?
2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid has a molecular weight of 438.45 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetic acid is sourced from PubChem (CID 156703595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).