(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide

C28H25IN2O3 — CID 124534485

About (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 124534485) has the molecular formula C28H25IN2O3 and a molecular weight of 564.42 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 124534485
• Molecular Formula: C28H25IN2O3
• Molecular Weight: 564.42 g/mol
• Exact Mass: 564.09
• IUPAC Name: (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide
• SMILES: C=CCc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)cc(OC)c1OCc1ccc(I)cc1
• InChI: InChI=1S/C28H25IN2O3/c1-4-5-22-14-21(15-23(17-30)28(32)31-25-12-6-19(2)7-13-25)16-26(33-3)27(22)34-18-20-8-10-24(29)11-9-20/h4,6-16H,1,5,18H2,2-3H3,(H,31,32)/b23-15-
• InChIKey: MPHYZHSWFMZIAZ-HAHDFKILSA-N
• XLogP: 6.46
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.42
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide (CID 124534485) is (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide is C=CCc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)cc(OC)c1OCc1ccc(I)cc1.

What is the InChIKey of (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide?

The InChIKey is MPHYZHSWFMZIAZ-HAHDFKILSA-N. The full InChI is InChI=1S/C28H25IN2O3/c1-4-5-22-14-21(15-23(17-30)28(32)31-25-12-6-19(2)7-13-25)16-26(33-3)27(22)34-18-20-8-10-24(29)11-9-20/h4,6-16H,1,5,18H2,2-3H3,(H,31,32)/b23-15-.

What are the key properties of (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide?

(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 564.42 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 124534485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).