(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one

C26H29FO3 — CID 139593936

About (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one

(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 139593936) has the molecular formula C26H29FO3 and a molecular weight of 408.51 g/mol. Its IUPAC name is (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one
• PubChem CID: 139593936
• Molecular Formula: C26H29FO3
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.21
• IUPAC Name: (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one
• SMILES: COc1cc(C(=O)/C=C/c2cccc(F)c2)ccc1OC/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C26H29FO3/c1-19(2)7-5-8-20(3)15-16-30-25-14-12-22(18-26(25)29-4)24(28)13-11-21-9-6-10-23(27)17-21/h6-7,9-15,17-18H,5,8,16H2,1-4H3/b13-11+,20-15+
• InChIKey: LWVLKXMCFMGEMH-PZBCRXGTSA-N
• XLogP: 6.80
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	6.80
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'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one (CID 139593936) is (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2cccc(F)c2)ccc1OC/C=C(\C)CCC=C(C)C.

What is the InChIKey of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one?

The InChIKey is LWVLKXMCFMGEMH-PZBCRXGTSA-N. The full InChI is InChI=1S/C26H29FO3/c1-19(2)7-5-8-20(3)15-16-30-25-14-12-22(18-26(25)29-4)24(28)13-11-21-9-6-10-23(27)17-21/h6-7,9-15,17-18H,5,8,16H2,1-4H3/b13-11+,20-15+.

What are the key properties of (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one?

(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 408.51 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 139593936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).