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

C25H19BrCl2N2O2 — CID 126259211

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

(Z)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126259211) has the molecular formula C25H19BrCl2N2O2 and a molecular weight of 530.25 g/mol. Its IUPAC name is (Z)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126259211
• Molecular Formula: C25H19BrCl2N2O2
• Molecular Weight: 530.25 g/mol
• Exact Mass: 528.00
• IUPAC Name: (Z)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
• SMILES: C[C@@H](NC(=O)/C(C#N)=C\c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1)c1ccccc1
• InChI: InChI=1S/C25H19BrCl2N2O2/c1-16(18-5-3-2-4-6-18)30-25(31)20(14-29)12-19-13-21(26)8-10-24(19)32-15-17-7-9-22(27)23(28)11-17/h2-13,16H,15H2,1H3,(H,30,31)/b20-12-/t16-/m1/s1
• InChIKey: YKLHQKIHCDXWBT-SDLDRHLBSA-N
• XLogP: 7.12
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.25
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126259211) is (Z)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

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

The canonical SMILES for (Z)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is C[C@@H](NC(=O)/C(C#N)=C\c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1)c1ccccc1.

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

The InChIKey is YKLHQKIHCDXWBT-SDLDRHLBSA-N. The full InChI is InChI=1S/C25H19BrCl2N2O2/c1-16(18-5-3-2-4-6-18)30-25(31)20(14-29)12-19-13-21(26)8-10-24(19)32-15-17-7-9-22(27)23(28)11-17/h2-13,16H,15H2,1H3,(H,30,31)/b20-12-/t16-/m1/s1.

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

(Z)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 530.25 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126259211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).