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

C28H24F2O3 — CID 166887870

IUPAC2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid
SMILESCC(C)CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C28H24F2O3/c1-17(2)13-24-25(23-12-7-20(30)15-26(23)27(24)16-28(31)32)14-18-3-8-21(9-4-18)33-22-10-5-19(29)6-11-22/h3-12,14-15,17H,13,16H2,1-2H3,(H,31,32)/b25-14+
InChIKeyMGUMPSISMMPOFW-AFUMVMLFSA-N
MW446.49 g/mol
LogP7.59
Rot. Bonds7

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

2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid (PubChem CID 166887870) has the molecular formula C28H24F2O3 and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid
PubChem CID166887870
Molecular FormulaC28H24F2O3
Molecular Weight446.49 g/mol
Exact Mass446.17
IUPAC Name2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid
SMILESCC(C)CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C28H24F2O3/c1-17(2)13-24-25(23-12-7-20(30)15-26(23)27(24)16-28(31)32)14-18-3-8-21(9-4-18)33-22-10-5-19(29)6-11-22/h3-12,14-15,17H,13,16H2,1-2H3,(H,31,32)/b25-14+
InChIKeyMGUMPSISMMPOFW-AFUMVMLFSA-N
XLogP7.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid
CID 166887755
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-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
CID 171428967
2-[(3Z)-6-fluoro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
CID 46224594
2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide
CID 166887857
2-[(3Z)-2-ethyl-6-fluoro-3-(furan-3-ylmethylidene)inden-1-yl]acetic acid
CID 10286274
2-[(3Z)-6-fluoro-3-[[2-methoxy-4-(4-propan-2-ylphenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid
CID 166887595
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-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

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid (CID 166887870) is 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid is CC(C)CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid?
The InChIKey is MGUMPSISMMPOFW-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H24F2O3/c1-17(2)13-24-25(23-12-7-20(30)15-26(23)27(24)16-28(31)32)14-18-3-8-21(9-4-18)33-22-10-5-19(29)6-11-22/h3-12,14-15,17H,13,16H2,1-2H3,(H,31,32)/b25-14+.
What are the key properties of 2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid?
2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid has a molecular weight of 446.49 g/mol, XLogP of 7.59, 7 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)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid is sourced from PubChem (CID 166887870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).