(E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one

C29H24O4S2 — CID 139219859

About (E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one

(E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one (PubChem CID 139219859) has the molecular formula C29H24O4S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is (E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
• PubChem CID: 139219859
• Molecular Formula: C29H24O4S2
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.11
• IUPAC Name: (E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1cccs1)c1ccc(OCCCOc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1
• InChI: InChI=1S/C29H24O4S2/c30-28(16-14-26-4-1-20-34-26)22-6-10-24(11-7-22)32-18-3-19-33-25-12-8-23(9-13-25)29(31)17-15-27-5-2-21-35-27/h1-2,4-17,20-21H,3,18-19H2/b16-14+,17-15+
• InChIKey: PTUVKOBKXYFQOW-YXLFCKQPSA-N
• XLogP: 7.45
• TPSA: 52.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	7.45
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-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one (CID 139219859) is (E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one is O=C(/C=C/c1cccs1)c1ccc(OCCCOc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1.

What is the InChIKey of (E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one?

The InChIKey is PTUVKOBKXYFQOW-YXLFCKQPSA-N. The full InChI is InChI=1S/C29H24O4S2/c30-28(16-14-26-4-1-20-34-26)22-6-10-24(11-7-22)32-18-3-19-33-25-12-8-23(9-13-25)29(31)17-15-27-5-2-21-35-27/h1-2,4-17,20-21H,3,18-19H2/b16-14+,17-15+.

What are the key properties of (E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one?

(E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one has a molecular weight of 500.64 g/mol, XLogP of 7.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 139219859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).