(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile

C28H26ClNO2 — CID 21375266

About (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21375266) has the molecular formula C28H26ClNO2 and a molecular weight of 443.97 g/mol. Its IUPAC name is (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
• PubChem CID: 21375266
• Molecular Formula: C28H26ClNO2
• Molecular Weight: 443.97 g/mol
• Exact Mass: 443.17
• IUPAC Name: (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
• SMILES: C=CCc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(OCC)c1OCc1ccccc1Cl
• InChI: InChI=1S/C28H26ClNO2/c1-4-8-23-15-21(16-25(18-30)22-13-11-20(3)12-14-22)17-27(31-5-2)28(23)32-19-24-9-6-7-10-26(24)29/h4,6-7,9-17H,1,5,8,19H2,2-3H3/b25-16-
• InChIKey: ODQPLNATRWFXKE-XYGWBWBKSA-N
• XLogP: 7.42
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.97
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile (CID 21375266) is (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile is C=CCc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(OCC)c1OCc1ccccc1Cl.

What is the InChIKey of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile?

The InChIKey is ODQPLNATRWFXKE-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H26ClNO2/c1-4-8-23-15-21(16-25(18-30)22-13-11-20(3)12-14-22)17-27(31-5-2)28(23)32-19-24-9-6-7-10-26(24)29/h4,6-7,9-17H,1,5,8,19H2,2-3H3/b25-16-.

What are the key properties of (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile?

(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 443.97 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21375266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).