(E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one

C29H39NO3 — CID 18179154

About (E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one

(E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one (PubChem CID 18179154) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is (E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
• PubChem CID: 18179154
• Molecular Formula: C29H39NO3
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.29
• IUPAC Name: (E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
• SMILES: C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(NC)cc2)c(OCCCC)cc1OCCCC
• InChI: InChI=1S/C29H39NO3/c1-7-10-18-32-27-21-28(33-19-11-8-2)25(29(4,5)9-3)20-23(27)14-17-26(31)22-12-15-24(30-6)16-13-22/h9,12-17,20-21,30H,3,7-8,10-11,18-19H2,1-2,4-6H3/b17-14+
• InChIKey: PHKIWQINJUTQFL-SAPNQHFASA-N
• XLogP: 7.45
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one (CID 18179154) is (E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one is C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(NC)cc2)c(OCCCC)cc1OCCCC.

What is the InChIKey of (E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one?

The InChIKey is PHKIWQINJUTQFL-SAPNQHFASA-N. The full InChI is InChI=1S/C29H39NO3/c1-7-10-18-32-27-21-28(33-19-11-8-2)25(29(4,5)9-3)20-23(27)14-17-26(31)22-12-15-24(30-6)16-13-22/h9,12-17,20-21,30H,3,7-8,10-11,18-19H2,1-2,4-6H3/b17-14+.

What are the key properties of (E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one?

(E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one has a molecular weight of 449.64 g/mol, XLogP of 7.45, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,4-dibutoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 18179154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).