2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid

C28H25FO3 — CID 166887755

IUPAC2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H25FO3/c1-17(2)20-6-11-23(12-7-20)32-22-9-4-19(5-10-22)14-25-18(3)26(16-28(30)31)27-15-21(29)8-13-24(25)27/h4-15,17H,16H2,1-3H3,(H,30,31)/b25-14-
InChIKeyHUBHRECDKRQZEM-QFEZKATASA-N
MW428.50 g/mol
LogP7.54
Rot. Bonds6

About 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid

2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid (PubChem CID 166887755) has the molecular formula C28H25FO3 and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid
PubChem CID166887755
Molecular FormulaC28H25FO3
Molecular Weight428.50 g/mol
Exact Mass428.18
IUPAC Name2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H25FO3/c1-17(2)20-6-11-23(12-7-20)32-22-9-4-19(5-10-22)14-25-18(3)26(16-28(30)31)27-15-21(29)8-13-24(25)27/h4-15,17H,16H2,1-3H3,(H,30,31)/b25-14-
InChIKeyHUBHRECDKRQZEM-QFEZKATASA-N
XLogP7.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 57.54
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-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
CID 46224594
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-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)phenyl]methylidene]-2-(2-methylpropyl)inden-1-yl]acetic acid
CID 166887870
2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
CID 171428967
2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide
CID 166887857
2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid;hydrochloride
CID 67912726
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-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
CID 168854387
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
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-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid (CID 166887755) is 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(Oc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid?
The InChIKey is HUBHRECDKRQZEM-QFEZKATASA-N. The full InChI is InChI=1S/C28H25FO3/c1-17(2)20-6-11-23(12-7-20)32-22-9-4-19(5-10-22)14-25-18(3)26(16-28(30)31)27-15-21(29)8-13-24(25)27/h4-15,17H,16H2,1-3H3,(H,30,31)/b25-14-.
What are the key properties of 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid?
2-[(3Z)-6-fluoro-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid has a molecular weight of 428.50 g/mol, XLogP of 7.54, 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-2-methyl-3-[[4-(4-propan-2-ylphenoxy)phenyl]methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 166887755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).