(E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

C30H28O4S — CID 19563046

About (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19563046) has the molecular formula C30H28O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 19563046
• Molecular Formula: C30H28O4S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.17
• IUPAC Name: (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• SMILES: CCOc1ccccc1OCc1cc(/C=C/C(=O)c2ccc(Cc3ccccc3)s2)ccc1OC
• InChI: InChI=1S/C30H28O4S/c1-3-33-28-11-7-8-12-29(28)34-21-24-19-23(14-17-27(24)32-2)13-16-26(31)30-18-15-25(35-30)20-22-9-5-4-6-10-22/h4-19H,3,20-21H2,1-2H3/b16-13+
• InChIKey: QKYDFHZUVVCERC-DTQAZKPQSA-N
• XLogP: 7.22
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19563046) is (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is CCOc1ccccc1OCc1cc(/C=C/C(=O)c2ccc(Cc3ccccc3)s2)ccc1OC.

What is the InChIKey of (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The InChIKey is QKYDFHZUVVCERC-DTQAZKPQSA-N. The full InChI is InChI=1S/C30H28O4S/c1-3-33-28-11-7-8-12-29(28)34-21-24-19-23(14-17-27(24)32-2)13-16-26(31)30-18-15-25(35-30)20-22-9-5-4-6-10-22/h4-19H,3,20-21H2,1-2H3/b16-13+.

What are the key properties of (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

(E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 484.62 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19563046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).