(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one

C38H38O6 — CID 167993814

About (E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one

(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one (PubChem CID 167993814) has the molecular formula C38H38O6 and a molecular weight of 590.72 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
• PubChem CID: 167993814
• Molecular Formula: C38H38O6
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.27
• IUPAC Name: (E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
• SMILES: CCOc1ccc(/C=C/C(=O)c2cccc(OCCCCOc3cccc(C(=O)/C=C/c4ccc(OCC)cc4)c3)c2)cc1
• InChI: InChI=1S/C38H38O6/c1-3-41-33-19-13-29(14-20-33)17-23-37(39)31-9-7-11-35(27-31)43-25-5-6-26-44-36-12-8-10-32(28-36)38(40)24-18-30-15-21-34(22-16-30)42-4-2/h7-24,27-28H,3-6,25-26H2,1-2H3/b23-17+,24-18+
• InChIKey: KQLBIKMAALIEBD-GJHDBBOXSA-N
• XLogP: 8.51
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one (CID 167993814) is (E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)c2cccc(OCCCCOc3cccc(C(=O)/C=C/c4ccc(OCC)cc4)c3)c2)cc1.

What is the InChIKey of (E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one?

The InChIKey is KQLBIKMAALIEBD-GJHDBBOXSA-N. The full InChI is InChI=1S/C38H38O6/c1-3-41-33-19-13-29(14-20-33)17-23-37(39)31-9-7-11-35(27-31)43-25-5-6-26-44-36-12-8-10-32(28-36)38(40)24-18-30-15-21-34(22-16-30)42-4-2/h7-24,27-28H,3-6,25-26H2,1-2H3/b23-17+,24-18+.

What are the key properties of (E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one?

(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one has a molecular weight of 590.72 g/mol, XLogP of 8.51, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 167993814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).