(Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

C26H22BrN3O5 — CID 126257527

About (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126257527) has the molecular formula C26H22BrN3O5 and a molecular weight of 536.38 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126257527
• Molecular Formula: C26H22BrN3O5
• Molecular Weight: 536.38 g/mol
• Exact Mass: 535.07
• IUPAC Name: (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc(Br)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H22BrN3O5/c1-17(20-8-4-3-5-9-20)29-26(31)21(15-28)11-19-13-23(27)25(24(14-19)34-2)35-16-18-7-6-10-22(12-18)30(32)33/h3-14,17H,16H2,1-2H3,(H,29,31)/b21-11-/t17-/m1/s1
• InChIKey: PKDIBCHKUCSOED-BYINCCNUSA-N
• XLogP: 5.73
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(1R)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126257527) is (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)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-[(1R)-1-phenylethyl]prop-2-enamide?

The InChIKey is PKDIBCHKUCSOED-BYINCCNUSA-N. The full InChI is InChI=1S/C26H22BrN3O5/c1-17(20-8-4-3-5-9-20)29-26(31)21(15-28)11-19-13-23(27)25(24(14-19)34-2)35-16-18-7-6-10-22(12-18)30(32)33/h3-14,17H,16H2,1-2H3,(H,29,31)/b21-11-/t17-/m1/s1.

What are the key properties of (Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?

(Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 536.38 g/mol, XLogP of 5.73, 9 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-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126257527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).