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

C26H18FNO3 — CID 168854384

IUPAC2-[(3Z)-6-fluoro-3-[[4-(3-isocyanophenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid
SMILES[C-]#[N+]c1cccc(Oc2ccc(/C=C3/C(C)=C(CC(=O)O)c4cc(F)ccc43)cc2)c1
InChIInChI=1S/C26H18FNO3/c1-16-23(22-11-8-18(27)13-25(22)24(16)15-26(29)30)12-17-6-9-20(10-7-17)31-21-5-3-4-19(14-21)28-2/h3-14H,15H2,1H3,(H,29,30)/b23-12-
InChIKeyFMUWFGPHCOGTTF-FMCGGJTJSA-N
MW411.43 g/mol
LogP6.97
Rot. Bonds5

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

2-[(3Z)-6-fluoro-3-[[4-(3-isocyanophenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid (PubChem CID 168854384) has the molecular formula C26H18FNO3 and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-3-[[4-(3-isocyanophenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-3-[[4-(3-isocyanophenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid
PubChem CID168854384
Molecular FormulaC26H18FNO3
Molecular Weight411.43 g/mol
Exact Mass411.13
IUPAC Name2-[(3Z)-6-fluoro-3-[[4-(3-isocyanophenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid
SMILES[C-]#[N+]c1cccc(Oc2ccc(/C=C3/C(C)=C(CC(=O)O)c4cc(F)ccc43)cc2)c1
InChIInChI=1S/C26H18FNO3/c1-16-23(22-11-8-18(27)13-25(22)24(16)15-26(29)30)12-17-6-9-20(10-7-17)31-21-5-3-4-19(14-21)28-2/h3-14H,15H2,1H3,(H,29,30)/b23-12-
InChIKeyFMUWFGPHCOGTTF-FMCGGJTJSA-N
XLogP6.97
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-3-[[4-(3-isocyanophenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-6-fluoro-3-[[4-(3-isocyanophenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid (CID 168854384) is 2-[(3Z)-6-fluoro-3-[[4-(3-isocyanophenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-6-fluoro-3-[[4-(3-isocyanophenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-6-fluoro-3-[[4-(3-isocyanophenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid is [C-]#[N+]c1cccc(Oc2ccc(/C=C3/C(C)=C(CC(=O)O)c4cc(F)ccc43)cc2)c1.
What is the InChIKey of 2-[(3Z)-6-fluoro-3-[[4-(3-isocyanophenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid?
The InChIKey is FMUWFGPHCOGTTF-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H18FNO3/c1-16-23(22-11-8-18(27)13-25(22)24(16)15-26(29)30)12-17-6-9-20(10-7-17)31-21-5-3-4-19(14-21)28-2/h3-14H,15H2,1H3,(H,29,30)/b23-12-.
What are the key properties of 2-[(3Z)-6-fluoro-3-[[4-(3-isocyanophenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid?
2-[(3Z)-6-fluoro-3-[[4-(3-isocyanophenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid has a molecular weight of 411.43 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-fluoro-3-[[4-(3-isocyanophenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 168854384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).