(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile

C24H16FIN2O5 — CID 21381631

About (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile

(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 21381631) has the molecular formula C24H16FIN2O5 and a molecular weight of 558.30 g/mol. Its IUPAC name is (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
• PubChem CID: 21381631
• Molecular Formula: C24H16FIN2O5
• Molecular Weight: 558.30 g/mol
• Exact Mass: 558.01
• IUPAC Name: (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc(I)c1OCc1ccccc1F
• InChI: InChI=1S/C24H16FIN2O5/c1-32-22-11-15(10-21(26)24(22)33-14-17-5-2-3-8-20(17)25)9-18(13-27)23(29)16-6-4-7-19(12-16)28(30)31/h2-12H,14H2,1H3/b18-9+
• InChIKey: PDVKAKMMTNYNMR-GIJQJNRQSA-N
• XLogP: 5.72
• TPSA: 102.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.30
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 21381631) is (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc(I)c1OCc1ccccc1F.

What is the InChIKey of (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?

The InChIKey is PDVKAKMMTNYNMR-GIJQJNRQSA-N. The full InChI is InChI=1S/C24H16FIN2O5/c1-32-22-11-15(10-21(26)24(22)33-14-17-5-2-3-8-20(17)25)9-18(13-27)23(29)16-6-4-7-19(12-16)28(30)31/h2-12H,14H2,1H3/b18-9+.

What are the key properties of (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?

(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 558.30 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 21381631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).