(Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide

C29H29ClN2O3 — CID 126235969

About (Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide

(Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126235969) has the molecular formula C29H29ClN2O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is (Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126235969
• Molecular Formula: C29H29ClN2O3
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.19
• IUPAC Name: (Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc(Cl)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C29H29ClN2O3/c1-3-34-27-18-24(17-26(30)28(27)35-20-23-13-11-21(2)12-14-23)16-25(19-31)29(33)32-15-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-14,16-18H,3,7,10,15,20H2,1-2H3,(H,32,33)/b25-16-
• InChIKey: UWDIXHRQENWBRQ-XYGWBWBKSA-N
• XLogP: 6.28
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	6.28
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (CID 126235969) is (Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc(Cl)c1OCc1ccc(C)cc1.

What is the InChIKey of (Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The InChIKey is UWDIXHRQENWBRQ-XYGWBWBKSA-N. The full InChI is InChI=1S/C29H29ClN2O3/c1-3-34-27-18-24(17-26(30)28(27)35-20-23-13-11-21(2)12-14-23)16-25(19-31)29(33)32-15-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-14,16-18H,3,7,10,15,20H2,1-2H3,(H,32,33)/b25-16-.

What are the key properties of (Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

(Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 489.02 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126235969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).