[4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate

C30H30O5 — CID 150651802

About [4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 150651802) has the molecular formula C30H30O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is [4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 150651802
• Molecular Formula: C30H30O5
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.21
• IUPAC Name: [4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(CCC(=O)Oc3ccc(CCOC=CC)cc3)cc2)cc1
• InChI: InChI=1S/C30H30O5/c1-4-20-33-21-19-24-7-14-27(15-8-24)34-29(31)18-9-23-5-10-25(11-6-23)26-12-16-28(17-13-26)35-30(32)22(2)3/h4-8,10-17,20H,2,9,18-19,21H2,1,3H3
• InChIKey: JCAKEXZNPUADNR-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 150651802) is [4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(CCC(=O)Oc3ccc(CCOC=CC)cc3)cc2)cc1.

What is the InChIKey of [4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is JCAKEXZNPUADNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O5/c1-4-20-33-21-19-24-7-14-27(15-8-24)34-29(31)18-9-23-5-10-25(11-6-23)26-12-16-28(17-13-26)35-30(32)22(2)3/h4-8,10-17,20H,2,9,18-19,21H2,1,3H3.

What are the key properties of [4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate?

[4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 470.57 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3-oxo-3-[4-(2-prop-1-enoxyethyl)phenoxy]propyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 150651802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).