(Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide

C30H25IN2O3 — CID 126247309

About (Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126247309) has the molecular formula C30H25IN2O3 and a molecular weight of 588.45 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126247309
• Molecular Formula: C30H25IN2O3
• Molecular Weight: 588.45 g/mol
• Exact Mass: 588.09
• IUPAC Name: (Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc(I)c1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C30H25IN2O3/c1-20(23-8-4-3-5-9-23)33-30(34)26(18-32)15-22-16-27(31)29(28(17-22)35-2)36-19-21-12-13-24-10-6-7-11-25(24)14-21/h3-17,20H,19H2,1-2H3,(H,33,34)/b26-15-/t20-/m1/s1
• InChIKey: RKNJATYIJOHFIA-RWTUPJDWSA-N
• XLogP: 6.82
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.45
LogP ≤ 5	6.82
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)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126247309) is (Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc(I)c1OCc1ccc2ccccc2c1.

What is the InChIKey of (Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

The InChIKey is RKNJATYIJOHFIA-RWTUPJDWSA-N. The full InChI is InChI=1S/C30H25IN2O3/c1-20(23-8-4-3-5-9-23)33-30(34)26(18-32)15-22-16-27(31)29(28(17-22)35-2)36-19-21-12-13-24-10-6-7-11-25(24)14-21/h3-17,20H,19H2,1-2H3,(H,33,34)/b26-15-/t20-/m1/s1.

What are the key properties of (Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

(Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 588.45 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126247309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).