1-(propa-1,2-dienoxymethoxy)-4-[2-[4-(prop-2-enoxymethoxy)phenyl]propan-2-yl]benzene

C23H26O4 — CID 21305906

About 1-(propa-1,2-dienoxymethoxy)-4-[2-[4-(prop-2-enoxymethoxy)phenyl]propan-2-yl]benzene

1-(propa-1,2-dienoxymethoxy)-4-[2-[4-(prop-2-enoxymethoxy)phenyl]propan-2-yl]benzene (PubChem CID 21305906) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-(propa-1,2-dienoxymethoxy)-4-[2-[4-(prop-2-enoxymethoxy)phenyl]propan-2-yl]benzene.

Molecular Properties

• Compound Name: 1-(propa-1,2-dienoxymethoxy)-4-[2-[4-(prop-2-enoxymethoxy)phenyl]propan-2-yl]benzene
• PubChem CID: 21305906
• Molecular Formula: C23H26O4
• Molecular Weight: 366.46 g/mol
• Exact Mass: 366.18
• IUPAC Name: 1-(propa-1,2-dienoxymethoxy)-4-[2-[4-(prop-2-enoxymethoxy)phenyl]propan-2-yl]benzene
• SMILES: C=C=COCOc1ccc(C(C)(C)c2ccc(OCOCC=C)cc2)cc1
• InChI: InChI=1S/C23H26O4/c1-5-15-24-17-26-21-11-7-19(8-12-21)23(3,4)20-9-13-22(14-10-20)27-18-25-16-6-2/h5,7-14,16H,1-2,15,17-18H2,3-4H3
• InChIKey: IGZSARKSWNPNID-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.46
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(propa-1,2-dienoxymethoxy)-4-[2-[4-(prop-2-enoxymethoxy)phenyl]propan-2-yl]benzene?

The IUPAC name of 1-(propa-1,2-dienoxymethoxy)-4-[2-[4-(prop-2-enoxymethoxy)phenyl]propan-2-yl]benzene (CID 21305906) is 1-(propa-1,2-dienoxymethoxy)-4-[2-[4-(prop-2-enoxymethoxy)phenyl]propan-2-yl]benzene.

What is the SMILES notation for 1-(propa-1,2-dienoxymethoxy)-4-[2-[4-(prop-2-enoxymethoxy)phenyl]propan-2-yl]benzene?

The canonical SMILES for 1-(propa-1,2-dienoxymethoxy)-4-[2-[4-(prop-2-enoxymethoxy)phenyl]propan-2-yl]benzene is C=C=COCOc1ccc(C(C)(C)c2ccc(OCOCC=C)cc2)cc1.

What is the InChIKey of 1-(propa-1,2-dienoxymethoxy)-4-[2-[4-(prop-2-enoxymethoxy)phenyl]propan-2-yl]benzene?

The InChIKey is IGZSARKSWNPNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-5-15-24-17-26-21-11-7-19(8-12-21)23(3,4)20-9-13-22(14-10-20)27-18-25-16-6-2/h5,7-14,16H,1-2,15,17-18H2,3-4H3.

What are the key properties of 1-(propa-1,2-dienoxymethoxy)-4-[2-[4-(prop-2-enoxymethoxy)phenyl]propan-2-yl]benzene?

1-(propa-1,2-dienoxymethoxy)-4-[2-[4-(prop-2-enoxymethoxy)phenyl]propan-2-yl]benzene has a molecular weight of 366.46 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(propa-1,2-dienoxymethoxy)-4-[2-[4-(prop-2-enoxymethoxy)phenyl]propan-2-yl]benzene is sourced from PubChem (CID 21305906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).