(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide

C29H21Cl2IN2O3 — CID 124602631

About (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 124602631) has the molecular formula C29H21Cl2IN2O3 and a molecular weight of 643.31 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide
• PubChem CID: 124602631
• Molecular Formula: C29H21Cl2IN2O3
• Molecular Weight: 643.31 g/mol
• Exact Mass: 642.00
• IUPAC Name: (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)cc(I)c1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C29H21Cl2IN2O3/c1-2-36-26-15-19(13-22(16-33)29(35)34-25-9-5-8-23(30)27(25)31)14-24(32)28(26)37-17-18-10-11-20-6-3-4-7-21(20)12-18/h3-15H,2,17H2,1H3,(H,34,35)/b22-13-
• InChIKey: RWCRDISZPXKOGR-XKZIYDEJSA-N
• XLogP: 8.27
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.31
LogP ≤ 5	8.27
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-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide (CID 124602631) is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)cc(I)c1OCc1ccc2ccccc2c1.

What is the InChIKey of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide?

The InChIKey is RWCRDISZPXKOGR-XKZIYDEJSA-N. The full InChI is InChI=1S/C29H21Cl2IN2O3/c1-2-36-26-15-19(13-22(16-33)29(35)34-25-9-5-8-23(30)27(25)31)14-24(32)28(26)37-17-18-10-11-20-6-3-4-7-21(20)12-18/h3-15H,2,17H2,1H3,(H,34,35)/b22-13-.

What are the key properties of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide?

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 643.31 g/mol, XLogP of 8.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 124602631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).