(E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide

C29H29BrN2O3 — CID 6105972

About (E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide

(E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide (PubChem CID 6105972) has the molecular formula C29H29BrN2O3 and a molecular weight of 533.47 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
• PubChem CID: 6105972
• Molecular Formula: C29H29BrN2O3
• Molecular Weight: 533.47 g/mol
• Exact Mass: 532.14
• IUPAC Name: (E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
• SMILES: Cc1ccccc1NC(=O)/C(C#N)=C/c1cc(Br)ccc1OCCOc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C29H29BrN2O3/c1-20-7-5-6-8-26(20)32-28(33)22(19-31)17-21-18-24(30)11-14-27(21)35-16-15-34-25-12-9-23(10-13-25)29(2,3)4/h5-14,17-18H,15-16H2,1-4H3,(H,32,33)/b22-17+
• InChIKey: NJCLLSPJLAKQAC-OQKWZONESA-N
• XLogP: 7.06
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	7.06
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 (E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide (CID 6105972) is (E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C/c1cc(Br)ccc1OCCOc1ccc(C(C)(C)C)cc1.

What is the InChIKey of (E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?

The InChIKey is NJCLLSPJLAKQAC-OQKWZONESA-N. The full InChI is InChI=1S/C29H29BrN2O3/c1-20-7-5-6-8-26(20)32-28(33)22(19-31)17-21-18-24(30)11-14-27(21)35-16-15-34-25-12-9-23(10-13-25)29(2,3)4/h5-14,17-18H,15-16H2,1-4H3,(H,32,33)/b22-17+.

What are the key properties of (E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?

(E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 533.47 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 6105972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).