(E)-3-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide

C30H29BrN2O3 — CID 6184658

About (E)-3-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide

(E)-3-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 6184658) has the molecular formula C30H29BrN2O3 and a molecular weight of 545.48 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
• PubChem CID: 6184658
• Molecular Formula: C30H29BrN2O3
• Molecular Weight: 545.48 g/mol
• Exact Mass: 544.14
• IUPAC Name: (E)-3-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
• SMILES: N#C/C(=C\c1cc(Br)ccc1OCCOc1ccc(C2CCCCC2)cc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C30H29BrN2O3/c31-26-13-16-29(24(20-26)19-25(21-32)30(34)33-27-9-5-2-6-10-27)36-18-17-35-28-14-11-23(12-15-28)22-7-3-1-4-8-22/h2,5-6,9-16,19-20,22H,1,3-4,7-8,17-18H2,(H,33,34)/b25-19+
• InChIKey: QNAYHCCFOUCSBW-NCELDCMTSA-N
• XLogP: 7.50
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	7.50
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-cyclohexylphenoxy)ethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?

The IUPAC name of (E)-3-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide (CID 6184658) is (E)-3-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide.

What is the SMILES notation for (E)-3-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?

The canonical SMILES for (E)-3-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide is N#C/C(=C\c1cc(Br)ccc1OCCOc1ccc(C2CCCCC2)cc1)C(=O)Nc1ccccc1.

What is the InChIKey of (E)-3-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?

The InChIKey is QNAYHCCFOUCSBW-NCELDCMTSA-N. The full InChI is InChI=1S/C30H29BrN2O3/c31-26-13-16-29(24(20-26)19-25(21-32)30(34)33-27-9-5-2-6-10-27)36-18-17-35-28-14-11-23(12-15-28)22-7-3-1-4-8-22/h2,5-6,9-16,19-20,22H,1,3-4,7-8,17-18H2,(H,33,34)/b25-19+.

What are the key properties of (E)-3-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?

(E)-3-[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 545.48 g/mol, XLogP of 7.50, 9 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-cyclohexylphenoxy)ethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 6184658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).