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

C32H36O5 — CID 54581750

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

(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-hexoxyphenyl)prop-2-en-1-one (PubChem CID 54581750) has the molecular formula C32H36O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-hexoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-hexoxyphenyl)prop-2-en-1-one
• PubChem CID: 54581750
• Molecular Formula: C32H36O5
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.26
• IUPAC Name: (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-hexoxyphenyl)prop-2-en-1-one
• SMILES: CCCCCCOc1ccc(C(=O)/C=C/c2c(/C=C/c3ccc(OC)cc3)cc(OC)cc2OC)cc1
• InChI: InChI=1S/C32H36O5/c1-5-6-7-8-21-37-28-17-13-25(14-18-28)31(33)20-19-30-26(22-29(35-3)23-32(30)36-4)12-9-24-10-15-27(34-2)16-11-24/h9-20,22-23H,5-8,21H2,1-4H3/b12-9+,20-19+
• InChIKey: FDRCDAFGYIRZCM-NKLQRROOSA-N
• XLogP: 7.74
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-hexoxyphenyl)prop-2-en-1-one (CID 54581750) is (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-hexoxyphenyl)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-hexoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-hexoxyphenyl)prop-2-en-1-one is CCCCCCOc1ccc(C(=O)/C=C/c2c(/C=C/c3ccc(OC)cc3)cc(OC)cc2OC)cc1.

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

The InChIKey is FDRCDAFGYIRZCM-NKLQRROOSA-N. The full InChI is InChI=1S/C32H36O5/c1-5-6-7-8-21-37-28-17-13-25(14-18-28)31(33)20-19-30-26(22-29(35-3)23-32(30)36-4)12-9-24-10-15-27(34-2)16-11-24/h9-20,22-23H,5-8,21H2,1-4H3/b12-9+,20-19+.

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

(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-hexoxyphenyl)prop-2-en-1-one has a molecular weight of 500.64 g/mol, XLogP of 7.74, 14 rotatable bonds, 0 hydrogen bond donors, and 5 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-hexoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54581750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).