[7-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate

C27H26O7 — CID 138744914

About [7-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate

[7-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate (PubChem CID 138744914) has the molecular formula C27H26O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is [7-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [7-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate
• PubChem CID: 138744914
• Molecular Formula: C27H26O7
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.17
• IUPAC Name: [7-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)OC1CCc2c(-c3ccc(OC)c(OC(=O)C(=C)C)c3)ccc(OC(=O)C(=C)C)c21
• InChI: InChI=1S/C27H26O7/c1-7-24(28)32-21-13-10-19-18(9-12-22(25(19)21)33-26(29)15(2)3)17-8-11-20(31-6)23(14-17)34-27(30)16(4)5/h7-9,11-12,14,21H,1-2,4,10,13H2,3,5-6H3
• InChIKey: FSJXEDJSXSWQMX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate?

The IUPAC name of [7-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate (CID 138744914) is [7-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [7-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate?

The canonical SMILES for [7-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate is C=CC(=O)OC1CCc2c(-c3ccc(OC)c(OC(=O)C(=C)C)c3)ccc(OC(=O)C(=C)C)c21.

What is the InChIKey of [7-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate?

The InChIKey is FSJXEDJSXSWQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O7/c1-7-24(28)32-21-13-10-19-18(9-12-22(25(19)21)33-26(29)15(2)3)17-8-11-20(31-6)23(14-17)34-27(30)16(4)5/h7-9,11-12,14,21H,1-2,4,10,13H2,3,5-6H3.

What are the key properties of [7-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate?

[7-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate has a molecular weight of 462.50 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 138744914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).