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

C27H22IN3O2 — CID 126227031

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

(Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126227031) has the molecular formula C27H22IN3O2 and a molecular weight of 547.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126227031
• Molecular Formula: C27H22IN3O2
• Molecular Weight: 547.40 g/mol
• Exact Mass: 547.08
• IUPAC Name: (Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide
• SMILES: N#C/C(=C/c1ccc(OCc2ccccc2C#N)c(I)c1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C27H22IN3O2/c28-25-16-21(12-13-26(25)33-19-23-11-5-4-10-22(23)17-29)15-24(18-30)27(32)31-14-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-13,15-16H,6,9,14,19H2,(H,31,32)/b24-15-
• InChIKey: GMOJSZMOHSMINW-IWIPYMOSSA-N
• XLogP: 5.40
• TPSA: 85.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.40
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide (CID 126227031) is (Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide is N#C/C(=C/c1ccc(OCc2ccccc2C#N)c(I)c1)C(=O)NCCCc1ccccc1.

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

The InChIKey is GMOJSZMOHSMINW-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H22IN3O2/c28-25-16-21(12-13-26(25)33-19-23-11-5-4-10-22(23)17-29)15-24(18-30)27(32)31-14-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-13,15-16H,6,9,14,19H2,(H,31,32)/b24-15-.

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

(Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 547.40 g/mol, XLogP of 5.40, 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-[(2-cyanophenyl)methoxy]-3-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126227031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).