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

C19H13F3O2 — CID 10193394

IUPAC2-[(3Z)-3-[(3,4-difluorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C19H13F3O2/c1-10-14(6-11-2-5-17(21)18(22)7-11)13-4-3-12(20)8-16(13)15(10)9-19(23)24/h2-8H,9H2,1H3,(H,23,24)/b14-6-
InChIKeyMZVTXMOFFQLWGZ-NSIKDUERSA-N
MW330.31 g/mol
LogP4.91
Rot. Bonds3

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

2-[(3Z)-3-[(3,4-difluorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid (PubChem CID 10193394) has the molecular formula C19H13F3O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-[(3Z)-3-[(3,4-difluorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-[(3,4-difluorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid
PubChem CID10193394
Molecular FormulaC19H13F3O2
Molecular Weight330.31 g/mol
Exact Mass330.09
IUPAC Name2-[(3Z)-3-[(3,4-difluorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C19H13F3O2/c1-10-14(6-11-2-5-17(21)18(22)7-11)13-4-3-12(20)8-16(13)15(10)9-19(23)24/h2-8H,9H2,1H3,(H,23,24)/b14-6-
InChIKeyMZVTXMOFFQLWGZ-NSIKDUERSA-N
XLogP4.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.91
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-[(3Z)-3-[(3,4-difluorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-3-[(3,4-difluorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid (CID 10193394) is 2-[(3Z)-3-[(3,4-difluorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-3-[(3,4-difluorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-3-[(3,4-difluorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3Z)-3-[(3,4-difluorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid?
The InChIKey is MZVTXMOFFQLWGZ-NSIKDUERSA-N. The full InChI is InChI=1S/C19H13F3O2/c1-10-14(6-11-2-5-17(21)18(22)7-11)13-4-3-12(20)8-16(13)15(10)9-19(23)24/h2-8H,9H2,1H3,(H,23,24)/b14-6-.
What are the key properties of 2-[(3Z)-3-[(3,4-difluorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid?
2-[(3Z)-3-[(3,4-difluorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid has a molecular weight of 330.31 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[(3,4-difluorophenyl)methylidene]-6-fluoro-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 10193394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).