(Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide

C29H26BrN3O3 — CID 126252197

About (Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide

(Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126252197) has the molecular formula C29H26BrN3O3 and a molecular weight of 544.45 g/mol. Its IUPAC name is (Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126252197
• Molecular Formula: C29H26BrN3O3
• Molecular Weight: 544.45 g/mol
• Exact Mass: 543.12
• IUPAC Name: (Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c(Br)cc1OCc1ccccc1C#N
• InChI: InChI=1S/C29H26BrN3O3/c1-2-35-27-16-24(26(30)17-28(27)36-20-23-13-7-6-12-22(23)18-31)15-25(19-32)29(34)33-14-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-13,15-17H,2,8,11,14,20H2,1H3,(H,33,34)/b25-15-
• InChIKey: CNCSLFFTTHLTTR-MYYYXRDXSA-N
• XLogP: 5.95
• TPSA: 95.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (CID 126252197) is (Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c(Br)cc1OCc1ccccc1C#N.

What is the InChIKey of (Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The InChIKey is CNCSLFFTTHLTTR-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H26BrN3O3/c1-2-35-27-16-24(26(30)17-28(27)36-20-23-13-7-6-12-22(23)18-31)15-25(19-32)29(34)33-14-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-13,15-17H,2,8,11,14,20H2,1H3,(H,33,34)/b25-15-.

What are the key properties of (Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

(Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 544.45 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126252197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).