(E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile

C32H29NO2 — CID 21375275

About (E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21375275) has the molecular formula C32H29NO2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
• PubChem CID: 21375275
• Molecular Formula: C32H29NO2
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.22
• IUPAC Name: (E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
• SMILES: C=CCc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(OCC)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C32H29NO2/c1-4-9-27-18-24(19-29(21-33)25-16-14-23(3)15-17-25)20-31(34-5-2)32(27)35-22-28-12-8-11-26-10-6-7-13-30(26)28/h4,6-8,10-20H,1,5,9,22H2,2-3H3/b29-19-
• InChIKey: UIVUSQVWWNCLKG-CEUNXORHSA-N
• XLogP: 7.92
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	7.92
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-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile (CID 21375275) is (E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile is C=CCc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(OCC)c1OCc1cccc2ccccc12.

What is the InChIKey of (E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile?

The InChIKey is UIVUSQVWWNCLKG-CEUNXORHSA-N. The full InChI is InChI=1S/C32H29NO2/c1-4-9-27-18-24(19-29(21-33)25-16-14-23(3)15-17-25)20-31(34-5-2)32(27)35-22-28-12-8-11-26-10-6-7-13-30(26)28/h4,6-8,10-20H,1,5,9,22H2,2-3H3/b29-19-.

What are the key properties of (E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile?

(E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 459.59 g/mol, XLogP of 7.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21375275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).