(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide

C26H22ClIN2O2 — CID 126243427

About (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide

(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126243427) has the molecular formula C26H22ClIN2O2 and a molecular weight of 556.83 g/mol. Its IUPAC name is (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126243427
• Molecular Formula: C26H22ClIN2O2
• Molecular Weight: 556.83 g/mol
• Exact Mass: 556.04
• IUPAC Name: (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
• SMILES: N#C/C(=C/c1ccc(OCc2ccc(Cl)cc2)c(I)c1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C26H22ClIN2O2/c27-23-11-8-20(9-12-23)18-32-25-13-10-21(16-24(25)28)15-22(17-29)26(31)30-14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-13,15-16H,4,7,14,18H2,(H,30,31)/b22-15-
• InChIKey: ITHZNMUIZYZSOF-JCMHNJIXSA-N
• XLogP: 6.18
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.83
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (CID 126243427) is (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is N#C/C(=C/c1ccc(OCc2ccc(Cl)cc2)c(I)c1)C(=O)NCCCc1ccccc1.

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

The InChIKey is ITHZNMUIZYZSOF-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H22ClIN2O2/c27-23-11-8-20(9-12-23)18-32-25-13-10-21(16-24(25)28)15-22(17-29)26(31)30-14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-13,15-16H,4,7,14,18H2,(H,30,31)/b22-15-.

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

(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 556.83 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126243427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).