2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid

C20H17FO2 — CID 59167151

IUPAC2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(C)cc1
InChIInChI=1S/C20H17FO2/c1-12-3-5-14(6-4-12)9-17-13(2)18(11-20(22)23)19-10-15(21)7-8-16(17)19/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+
InChIKeyBZRWYHUKBKGVAO-RQZCQDPDSA-N
MW308.35 g/mol
LogP4.94
Rot. Bonds3

About 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid

2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 59167151) has the molecular formula C20H17FO2 and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID59167151
Molecular FormulaC20H17FO2
Molecular Weight308.35 g/mol
Exact Mass308.12
IUPAC Name2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(C)cc1
InChIInChI=1S/C20H17FO2/c1-12-3-5-14(6-4-12)9-17-13(2)18(11-20(22)23)19-10-15(21)7-8-16(17)19/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+
InChIKeyBZRWYHUKBKGVAO-RQZCQDPDSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid (CID 59167151) is 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(C)cc1.
What is the InChIKey of 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is BZRWYHUKBKGVAO-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H17FO2/c1-12-3-5-14(6-4-12)9-17-13(2)18(11-20(22)23)19-10-15(21)7-8-16(17)19/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+.
What are the key properties of 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid?
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 308.35 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 59167151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).