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

C21H19FO2 — CID 54588772

IUPAC2-[(3E)-6-fluoro-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC(C)c1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H19FO2/c1-13(2)15-5-3-14(4-6-15)9-16-10-17(11-21(23)24)20-12-18(22)7-8-19(16)20/h3-10,12-13H,11H2,1-2H3,(H,23,24)/b16-9+
InChIKeyVGMRWAAVHNTCHT-CXUHLZMHSA-N
MW322.38 g/mol
LogP5.36
Rot. Bonds4

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

2-[(3E)-6-fluoro-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 54588772) has the molecular formula C21H19FO2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID54588772
Molecular FormulaC21H19FO2
Molecular Weight322.38 g/mol
Exact Mass322.14
IUPAC Name2-[(3E)-6-fluoro-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC(C)c1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H19FO2/c1-13(2)15-5-3-14(4-6-15)9-16-10-17(11-21(23)24)20-12-18(22)7-8-19(16)20/h3-10,12-13H,11H2,1-2H3,(H,23,24)/b16-9+
InChIKeyVGMRWAAVHNTCHT-CXUHLZMHSA-N
XLogP5.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.38
LogP ≤ 55.36
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-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-6-fluoro-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid (CID 54588772) is 2-[(3E)-6-fluoro-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-6-fluoro-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-6-fluoro-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid is CC(C)c1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[(3E)-6-fluoro-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is VGMRWAAVHNTCHT-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H19FO2/c1-13(2)15-5-3-14(4-6-15)9-16-10-17(11-21(23)24)20-12-18(22)7-8-19(16)20/h3-10,12-13H,11H2,1-2H3,(H,23,24)/b16-9+.
What are the key properties of 2-[(3E)-6-fluoro-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid?
2-[(3E)-6-fluoro-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 322.38 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-fluoro-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 54588772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).