2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid

C26H20F2O3 — CID 171428967

IUPAC2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(COc2ccc(F)cc2)cc1
InChIInChI=1S/C26H20F2O3/c1-16-23(22-11-8-20(28)13-25(22)24(16)14-26(29)30)12-17-2-4-18(5-3-17)15-31-21-9-6-19(27)7-10-21/h2-13H,14-15H2,1H3,(H,29,30)/b23-12-
InChIKeyFFRLUQGMPUHNNT-FMCGGJTJSA-N
MW418.44 g/mol
LogP6.35
Rot. Bonds6

About 2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid

2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid (PubChem CID 171428967) has the molecular formula C26H20F2O3 and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
PubChem CID171428967
Molecular FormulaC26H20F2O3
Molecular Weight418.44 g/mol
Exact Mass418.14
IUPAC Name2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(COc2ccc(F)cc2)cc1
InChIInChI=1S/C26H20F2O3/c1-16-23(22-11-8-20(28)13-25(22)24(16)14-26(29)30)12-17-2-4-18(5-3-17)15-31-21-9-6-19(27)7-10-21/h2-13H,14-15H2,1H3,(H,29,30)/b23-12-
InChIKeyFFRLUQGMPUHNNT-FMCGGJTJSA-N
XLogP6.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid with MolForge

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Related Compounds

2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 54372171
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
CID 59167151
2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid
CID 166887755
2-[(3Z)-6-fluoro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
CID 46224594
2-[(3Z)-3-[[3-[(2,4-difluorophenoxy)methyl]phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid
CID 171428957
2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid;hydrochloride
CID 67912726
2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
CID 168854387
sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
CID 173001656
2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid
CID 166887870
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 157232240
2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide
CID 166887857
ethane;2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 163443022

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid (CID 171428967) is 2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(COc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid?
The InChIKey is FFRLUQGMPUHNNT-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H20F2O3/c1-16-23(22-11-8-20(28)13-25(22)24(16)14-26(29)30)12-17-2-4-18(5-3-17)15-31-21-9-6-19(27)7-10-21/h2-13H,14-15H2,1H3,(H,29,30)/b23-12-.
What are the key properties of 2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid?
2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid has a molecular weight of 418.44 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 171428967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).