(E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C26H16I2N2O3 — CID 126225744

About (E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126225744) has the molecular formula C26H16I2N2O3 and a molecular weight of 658.23 g/mol. Its IUPAC name is (E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• PubChem CID: 126225744
• Molecular Formula: C26H16I2N2O3
• Molecular Weight: 658.23 g/mol
• Exact Mass: 657.93
• IUPAC Name: (E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• SMILES: N#C/C(=C/c1cc(I)c(OCc2ccc3ccccc3c2)c(I)c1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H16I2N2O3/c27-24-13-18(12-22(15-29)20-7-9-23(10-8-20)30(31)32)14-25(28)26(24)33-16-17-5-6-19-3-1-2-4-21(19)11-17/h1-14H,16H2/b22-12-
• InChIKey: RTIIITTYKOZZJC-UUYOSTAYSA-N
• XLogP: 7.60
• TPSA: 76.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.23
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126225744) is (E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1cc(I)c(OCc2ccc3ccccc3c2)c(I)c1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The InChIKey is RTIIITTYKOZZJC-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H16I2N2O3/c27-24-13-18(12-22(15-29)20-7-9-23(10-8-20)30(31)32)14-25(28)26(24)33-16-17-5-6-19-3-1-2-4-21(19)11-17/h1-14H,16H2/b22-12-.

What are the key properties of (E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

(E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 658.23 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126225744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).