2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid

C20H17FO3 — CID 54372171

IUPAC2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
SMILESCOc1ccc(C=C2C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C20H17FO3/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyUTZBDGKJQRNTTJ-UHFFFAOYSA-N
MW324.35 g/mol
LogP4.64
Rot. Bonds4

About 2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid

2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid (PubChem CID 54372171) has the molecular formula C20H17FO3 and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
PubChem CID54372171
Molecular FormulaC20H17FO3
Molecular Weight324.35 g/mol
Exact Mass324.12
IUPAC Name2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
SMILESCOc1ccc(C=C2C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C20H17FO3/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyUTZBDGKJQRNTTJ-UHFFFAOYSA-N
XLogP4.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 54.64
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-[(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-(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-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid;hydrochloride
CID 67912726
2-[3-[[4-(dimethylamino)phenyl]methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 146446794
2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 54018478
sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
CID 173001656
2-[(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 10150304
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
2-[(3Z)-6-fluoro-3-[(4-indol-1-ylphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 166887606

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid (CID 54372171) is 2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid is COc1ccc(C=C2C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid?
The InChIKey is UTZBDGKJQRNTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO3/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid?
2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid has a molecular weight of 324.35 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 54372171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).