(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide

C26H22ClIN2O3 — CID 98098384

About (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide

(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide (PubChem CID 98098384) has the molecular formula C26H22ClIN2O3 and a molecular weight of 572.83 g/mol. Its IUPAC name is (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
• PubChem CID: 98098384
• Molecular Formula: C26H22ClIN2O3
• Molecular Weight: 572.83 g/mol
• Exact Mass: 572.04
• IUPAC Name: (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2cc(C)ccc2C)cc(I)c1OCc1ccccc1Cl
• InChI: InChI=1S/C26H22ClIN2O3/c1-16-8-9-17(2)23(10-16)30-26(31)20(14-29)11-18-12-22(28)25(24(13-18)32-3)33-15-19-6-4-5-7-21(19)27/h4-13H,15H2,1-3H3,(H,30,31)/b20-11-
• InChIKey: HKTSOBJTPZWIAB-JAIQZWGSSA-N
• XLogP: 6.69
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.83
LogP ≤ 5	6.69
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide (CID 98098384) is (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cc(C)ccc2C)cc(I)c1OCc1ccccc1Cl.

What is the InChIKey of (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?

The InChIKey is HKTSOBJTPZWIAB-JAIQZWGSSA-N. The full InChI is InChI=1S/C26H22ClIN2O3/c1-16-8-9-17(2)23(10-16)30-26(31)20(14-29)11-18-12-22(28)25(24(13-18)32-3)33-15-19-6-4-5-7-21(19)27/h4-13H,15H2,1-3H3,(H,30,31)/b20-11-.

What are the key properties of (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?

(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide has a molecular weight of 572.83 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 98098384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).