(E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

C30H28O3S — CID 19561340

About (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19561340) has the molecular formula C30H28O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 19561340
• Molecular Formula: C30H28O3S
• Molecular Weight: 468.62 g/mol
• Exact Mass: 468.18
• IUPAC Name: (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(Cc3ccccc3)s2)cc1COc1c(C)cccc1C
• InChI: InChI=1S/C30H28O3S/c1-21-8-7-9-22(2)30(21)33-20-25-18-24(13-16-28(25)32-3)12-15-27(31)29-17-14-26(34-29)19-23-10-5-4-6-11-23/h4-18H,19-20H2,1-3H3/b15-12+
• InChIKey: VQJSCIYUBRCNFI-NTCAYCPXSA-N
• XLogP: 7.44
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.62
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19561340) is (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(Cc3ccccc3)s2)cc1COc1c(C)cccc1C.

What is the InChIKey of (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The InChIKey is VQJSCIYUBRCNFI-NTCAYCPXSA-N. The full InChI is InChI=1S/C30H28O3S/c1-21-8-7-9-22(2)30(21)33-20-25-18-24(13-16-28(25)32-3)12-15-27(31)29-17-14-26(34-29)19-23-10-5-4-6-11-23/h4-18H,19-20H2,1-3H3/b15-12+.

What are the key properties of (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

(E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 468.62 g/mol, XLogP of 7.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(5-benzylthiophen-2-yl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19561340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).