[2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate

C30H32O3 — CID 163406606

About [2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate

[2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate (PubChem CID 163406606) has the molecular formula C30H32O3 and a molecular weight of 440.58 g/mol. Its IUPAC name is [2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate
• PubChem CID: 163406606
• Molecular Formula: C30H32O3
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.24
• IUPAC Name: [2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1c2c(c(Oc3ccccc3)c3ccccc13)CCC(CCC=C(C)C)C2
• InChI: InChI=1S/C30H32O3/c1-20(2)11-10-12-22-17-18-26-27(19-22)29(33-30(31)21(3)4)25-16-9-8-15-24(25)28(26)32-23-13-6-5-7-14-23/h5-9,11,13-16,22H,3,10,12,17-19H2,1-2,4H3
• InChIKey: HWUOMTZWOPKGAA-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate?

The IUPAC name of [2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate (CID 163406606) is [2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate?

The canonical SMILES for [2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c2c(c(Oc3ccccc3)c3ccccc13)CCC(CCC=C(C)C)C2.

What is the InChIKey of [2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate?

The InChIKey is HWUOMTZWOPKGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O3/c1-20(2)11-10-12-22-17-18-26-27(19-22)29(33-30(31)21(3)4)25-16-9-8-15-24(25)28(26)32-23-13-6-5-7-14-23/h5-9,11,13-16,22H,3,10,12,17-19H2,1-2,4H3.

What are the key properties of [2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate?

[2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate has a molecular weight of 440.58 g/mol, XLogP of 7.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163406606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).