[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

C29H26O6 — CID 19167327

About [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 19167327) has the molecular formula C29H26O6 and a molecular weight of 470.52 g/mol. Its IUPAC name is [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

• Compound Name: [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
• PubChem CID: 19167327
• Molecular Formula: C29H26O6
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.17
• IUPAC Name: [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
• SMILES: COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C29H26O6/c1-17(2)20-11-9-18(3)13-25(20)34-16-27(30)35-24-12-10-19(15-26(24)33-4)14-23-28(31)21-7-5-6-8-22(21)29(23)32/h5-15,17H,16H2,1-4H3
• InChIKey: PJMRNWFZMZTWAF-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?

The IUPAC name of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (CID 19167327) is [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.

What is the SMILES notation for [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?

The canonical SMILES for [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)COc1cc(C)ccc1C(C)C.

What is the InChIKey of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?

The InChIKey is PJMRNWFZMZTWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O6/c1-17(2)20-11-9-18(3)13-25(20)34-16-27(30)35-24-12-10-19(15-26(24)33-4)14-23-28(31)21-7-5-6-8-22(21)29(23)32/h5-15,17H,16H2,1-4H3.

What are the key properties of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?

[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 470.52 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19167327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).