(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C26H20Cl2N2O4 — CID 126078206

About (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126078206) has the molecular formula C26H20Cl2N2O4 and a molecular weight of 495.36 g/mol. Its IUPAC name is (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• PubChem CID: 126078206
• Molecular Formula: C26H20Cl2N2O4
• Molecular Weight: 495.36 g/mol
• Exact Mass: 494.08
• IUPAC Name: (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• SMILES: C=CCc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H20Cl2N2O4/c1-3-4-19-11-17(12-21(15-29)18-6-9-23(10-7-18)30(31)32)13-25(33-2)26(19)34-16-20-5-8-22(27)14-24(20)28/h3,5-14H,1,4,16H2,2H3/b21-12+
• InChIKey: SIWAHGIQOATJDZ-CIAFOILYSA-N
• XLogP: 7.28
• TPSA: 85.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.36
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126078206) is (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is C=CCc1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The InChIKey is SIWAHGIQOATJDZ-CIAFOILYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O4/c1-3-4-19-11-17(12-21(15-29)18-6-9-23(10-7-18)30(31)32)13-25(33-2)26(19)34-16-20-5-8-22(27)14-24(20)28/h3,5-14H,1,4,16H2,2H3/b21-12+.

What are the key properties of (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 495.36 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126078206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).