(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one

C26H31NO4 — CID 71652530

About (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one

(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 71652530) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
• PubChem CID: 71652530
• Molecular Formula: C26H31NO4
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.23
• IUPAC Name: (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCC(C)CC2)cc1
• InChI: InChI=1S/C26H31NO4/c1-19-13-15-27(16-14-19)26(28)12-11-24-21(17-23(30-3)18-25(24)31-4)8-5-20-6-9-22(29-2)10-7-20/h5-12,17-19H,13-16H2,1-4H3/b8-5+,12-11+
• InChIKey: IYWKSVRNQXLVKW-CQYWEGEGSA-N
• XLogP: 5.15
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one (CID 71652530) is (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCC(C)CC2)cc1.

What is the InChIKey of (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?

The InChIKey is IYWKSVRNQXLVKW-CQYWEGEGSA-N. The full InChI is InChI=1S/C26H31NO4/c1-19-13-15-27(16-14-19)26(28)12-11-24-21(17-23(30-3)18-25(24)31-4)8-5-20-6-9-22(29-2)10-7-20/h5-12,17-19H,13-16H2,1-4H3/b8-5+,12-11+.

What are the key properties of (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one?

(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 421.54 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 71652530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).