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

C27H25BrN2O3 — CID 126226695

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

(Z)-3-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126226695) has the molecular formula C27H25BrN2O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126226695
• Molecular Formula: C27H25BrN2O3
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.10
• IUPAC Name: (Z)-3-[3-bromo-5-methoxy-4-[(3-methylphenyl)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(C)c1
• InChI: InChI=1S/C27H25BrN2O3/c1-18-8-7-9-20(12-18)17-33-26-24(28)14-21(15-25(26)32-3)13-23(16-29)27(31)30-19(2)22-10-5-4-6-11-22/h4-15,19H,17H2,1-3H3,(H,30,31)/b23-13-/t19-/m1/s1
• InChIKey: ARZJTPJZFNJXMY-AYBNGVQBSA-N
• XLogP: 6.13
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-3-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126226695) is (Z)-3-[3-bromo-5-methoxy-4-[(3-methylphenyl)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-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-[3-bromo-5-methoxy-4-[(3-methylphenyl)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(C)c1.

What is the InChIKey of (Z)-3-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?

The InChIKey is ARZJTPJZFNJXMY-AYBNGVQBSA-N. The full InChI is InChI=1S/C27H25BrN2O3/c1-18-8-7-9-20(12-18)17-33-26-24(28)14-21(15-25(26)32-3)13-23(16-29)27(31)30-19(2)22-10-5-4-6-11-22/h4-15,19H,17H2,1-3H3,(H,30,31)/b23-13-/t19-/m1/s1.

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

(Z)-3-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 505.41 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126226695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).