(E)-3-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one

C27H34O4 — CID 67778620

About (E)-3-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one

(E)-3-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one (PubChem CID 67778620) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is (E)-3-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one
• PubChem CID: 67778620
• Molecular Formula: C27H34O4
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.25
• IUPAC Name: (E)-3-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one
• SMILES: C=CCc1cc(/C=C/C(=O)c2ccc(OCCC)cc2)cc(OC(C)C)c1OC(C)C
• InChI: InChI=1S/C27H34O4/c1-7-9-23-17-21(18-26(30-19(3)4)27(23)31-20(5)6)10-15-25(28)22-11-13-24(14-12-22)29-16-8-2/h7,10-15,17-20H,1,8-9,16H2,2-6H3/b15-10+
• InChIKey: YBKZBLNYKATEHU-XNTDXEJSSA-N
• XLogP: 6.67
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one (CID 67778620) is (E)-3-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one is C=CCc1cc(/C=C/C(=O)c2ccc(OCCC)cc2)cc(OC(C)C)c1OC(C)C.

What is the InChIKey of (E)-3-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one?

The InChIKey is YBKZBLNYKATEHU-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H34O4/c1-7-9-23-17-21(18-26(30-19(3)4)27(23)31-20(5)6)10-15-25(28)22-11-13-24(14-12-22)29-16-8-2/h7,10-15,17-20H,1,8-9,16H2,2-6H3/b15-10+.

What are the key properties of (E)-3-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one?

(E)-3-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one has a molecular weight of 422.57 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 67778620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).