2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid

C22H21FO3 — CID 25034330

IUPAC2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid
SMILESCC(C)(C)Oc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C22H21FO3/c1-22(2,3)26-18-7-4-14(5-8-18)10-15-11-16(12-21(24)25)20-13-17(23)6-9-19(15)20/h4-11,13H,12H2,1-3H3,(H,24,25)/b15-10+
InChIKeyCGFBDMOUJWFUTH-XNTDXEJSSA-N
MW352.41 g/mol
LogP5.42
Rot. Bonds4

About 2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid

2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid (PubChem CID 25034330) has the molecular formula C22H21FO3 and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid
PubChem CID25034330
Molecular FormulaC22H21FO3
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid
SMILESCC(C)(C)Oc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C22H21FO3/c1-22(2,3)26-18-7-4-14(5-8-18)10-15-11-16(12-21(24)25)20-13-17(23)6-9-19(15)20/h4-11,13H,12H2,1-3H3,(H,24,25)/b15-10+
InChIKeyCGFBDMOUJWFUTH-XNTDXEJSSA-N
XLogP5.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid (CID 25034330) is 2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid is CC(C)(C)Oc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of 2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid?
The InChIKey is CGFBDMOUJWFUTH-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H21FO3/c1-22(2,3)26-18-7-4-14(5-8-18)10-15-11-16(12-21(24)25)20-13-17(23)6-9-19(15)20/h4-11,13H,12H2,1-3H3,(H,24,25)/b15-10+.
What are the key properties of 2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid?
2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid has a molecular weight of 352.41 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-fluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 25034330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).