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

C27H24BrN3O5 — CID 126237097

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

(Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126237097) has the molecular formula C27H24BrN3O5 and a molecular weight of 550.41 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126237097
• Molecular Formula: C27H24BrN3O5
• Molecular Weight: 550.41 g/mol
• Exact Mass: 549.09
• IUPAC Name: (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc(Br)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H24BrN3O5/c1-35-25-16-21(13-22(17-29)27(32)30-12-6-10-19-7-3-2-4-8-19)15-24(28)26(25)36-18-20-9-5-11-23(14-20)31(33)34/h2-5,7-9,11,13-16H,6,10,12,18H2,1H3,(H,30,32)/b22-13-
• InChIKey: HHFBJGZLSLXMMV-XKZIYDEJSA-N
• XLogP: 5.60
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (CID 126237097) is (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc(Br)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is HHFBJGZLSLXMMV-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H24BrN3O5/c1-35-25-16-21(13-22(17-29)27(32)30-12-6-10-19-7-3-2-4-8-19)15-24(28)26(25)36-18-20-9-5-11-23(14-20)31(33)34/h2-5,7-9,11,13-16H,6,10,12,18H2,1H3,(H,30,32)/b22-13-.

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

(Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 550.41 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126237097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).