(E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile

C28H23NO5S — CID 101432810

About (E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile

(E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile (PubChem CID 101432810) has the molecular formula C28H23NO5S and a molecular weight of 485.56 g/mol. Its IUPAC name is (E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile
• PubChem CID: 101432810
• Molecular Formula: C28H23NO5S
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.13
• IUPAC Name: (E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile
• SMILES: COc1ccc2cc(-c3sc(/C=C(/C#N)c4ccc(OC)c(OC)c4)c4c3OCCO4)ccc2c1
• InChI: InChI=1S/C28H23NO5S/c1-30-22-8-6-17-12-20(5-4-18(17)13-22)28-27-26(33-10-11-34-27)25(35-28)15-21(16-29)19-7-9-23(31-2)24(14-19)32-3/h4-9,12-15H,10-11H2,1-3H3/b21-15-
• InChIKey: WDKILWNHUVZUGC-QNGOZBTKSA-N
• XLogP: 6.43
• TPSA: 69.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile (CID 101432810) is (E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile is COc1ccc2cc(-c3sc(/C=C(/C#N)c4ccc(OC)c(OC)c4)c4c3OCCO4)ccc2c1.

What is the InChIKey of (E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile?

The InChIKey is WDKILWNHUVZUGC-QNGOZBTKSA-N. The full InChI is InChI=1S/C28H23NO5S/c1-30-22-8-6-17-12-20(5-4-18(17)13-22)28-27-26(33-10-11-34-27)25(35-28)15-21(16-29)19-7-9-23(31-2)24(14-19)32-3/h4-9,12-15H,10-11H2,1-3H3/b21-15-.

What are the key properties of (E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile?

(E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile has a molecular weight of 485.56 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(3,4-dimethoxyphenyl)-3-[5-(6-methoxynaphthalen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enenitrile is sourced from PubChem (CID 101432810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).