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

C29H27FO4 — CID 166887595

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

2-[(3Z)-6-fluoro-3-[[2-methoxy-4-(4-propan-2-ylphenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid (PubChem CID 166887595) has the molecular formula C29H27FO4 and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-3-[[2-methoxy-4-(4-propan-2-ylphenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3Z)-6-fluoro-3-[[2-methoxy-4-(4-propan-2-ylphenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid
• PubChem CID: 166887595
• Molecular Formula: C29H27FO4
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.19
• IUPAC Name: 2-[(3Z)-6-fluoro-3-[[2-methoxy-4-(4-propan-2-ylphenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid
• SMILES: COc1cc(Oc2ccc(C(C)C)cc2)ccc1/C=C1/C(C)=C(CC(=O)O)c2cc(F)ccc21
• InChI: InChI=1S/C29H27FO4/c1-17(2)19-5-9-22(10-6-19)34-23-11-7-20(28(15-23)33-4)13-25-18(3)26(16-29(31)32)27-14-21(30)8-12-24(25)27/h5-15,17H,16H2,1-4H3,(H,31,32)/b25-13-
• InChIKey: GZNUIMWBWDQYSR-MXAYSNPKSA-N
• XLogP: 7.55
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.53
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-3-[[2-methoxy-4-(4-propan-2-ylphenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid?

The IUPAC name of 2-[(3Z)-6-fluoro-3-[[2-methoxy-4-(4-propan-2-ylphenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid (CID 166887595) is 2-[(3Z)-6-fluoro-3-[[2-methoxy-4-(4-propan-2-ylphenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid.

What is the SMILES notation for 2-[(3Z)-6-fluoro-3-[[2-methoxy-4-(4-propan-2-ylphenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid?

The canonical SMILES for 2-[(3Z)-6-fluoro-3-[[2-methoxy-4-(4-propan-2-ylphenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid is COc1cc(Oc2ccc(C(C)C)cc2)ccc1/C=C1/C(C)=C(CC(=O)O)c2cc(F)ccc21.

What is the InChIKey of 2-[(3Z)-6-fluoro-3-[[2-methoxy-4-(4-propan-2-ylphenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid?

The InChIKey is GZNUIMWBWDQYSR-MXAYSNPKSA-N. The full InChI is InChI=1S/C29H27FO4/c1-17(2)19-5-9-22(10-6-19)34-23-11-7-20(28(15-23)33-4)13-25-18(3)26(16-29(31)32)27-14-21(30)8-12-24(25)27/h5-15,17H,16H2,1-4H3,(H,31,32)/b25-13-.

What are the key properties of 2-[(3Z)-6-fluoro-3-[[2-methoxy-4-(4-propan-2-ylphenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid?

2-[(3Z)-6-fluoro-3-[[2-methoxy-4-(4-propan-2-ylphenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid has a molecular weight of 458.53 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-6-fluoro-3-[[2-methoxy-4-(4-propan-2-ylphenoxy)phenyl]methylidene]-2-methylinden-1-yl]acetic acid is sourced from PubChem (CID 166887595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).