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

C20H14FNO2 — CID 54588815

IUPAC2-[(3Z)-3-[(4-cyanophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(C#N)cc1
InChIInChI=1S/C20H14FNO2/c1-12-17(8-13-2-4-14(11-22)5-3-13)16-7-6-15(21)9-19(16)18(12)10-20(23)24/h2-9H,10H2,1H3,(H,23,24)/b17-8-
InChIKeyPJJJUUWAPWJXTK-IUXPMGMMSA-N
MW319.34 g/mol
LogP4.50
Rot. Bonds3

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

2-[(3Z)-3-[(4-cyanophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid (PubChem CID 54588815) has the molecular formula C20H14FNO2 and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[(3Z)-3-[(4-cyanophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-[(4-cyanophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid
PubChem CID54588815
Molecular FormulaC20H14FNO2
Molecular Weight319.34 g/mol
Exact Mass319.10
IUPAC Name2-[(3Z)-3-[(4-cyanophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(C#N)cc1
InChIInChI=1S/C20H14FNO2/c1-12-17(8-13-2-4-14(11-22)5-3-13)16-7-6-15(21)9-19(16)18(12)10-20(23)24/h2-9H,10H2,1H3,(H,23,24)/b17-8-
InChIKeyPJJJUUWAPWJXTK-IUXPMGMMSA-N
XLogP4.50
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 54.50
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-[(3Z)-3-[(4-cyanophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-3-[(4-cyanophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid (CID 54588815) is 2-[(3Z)-3-[(4-cyanophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-3-[(4-cyanophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-3-[(4-cyanophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(C#N)cc1.
What is the InChIKey of 2-[(3Z)-3-[(4-cyanophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid?
The InChIKey is PJJJUUWAPWJXTK-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H14FNO2/c1-12-17(8-13-2-4-14(11-22)5-3-13)16-7-6-15(21)9-19(16)18(12)10-20(23)24/h2-9H,10H2,1H3,(H,23,24)/b17-8-.
What are the key properties of 2-[(3Z)-3-[(4-cyanophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid?
2-[(3Z)-3-[(4-cyanophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid has a molecular weight of 319.34 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[(4-cyanophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 54588815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).