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

C26H19BrClN3O2 — CID 126245367

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

(Z)-3-[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126245367) has the molecular formula C26H19BrClN3O2 and a molecular weight of 520.81 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126245367
• Molecular Formula: C26H19BrClN3O2
• Molecular Weight: 520.81 g/mol
• Exact Mass: 519.03
• IUPAC Name: (Z)-3-[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
• SMILES: C[C@@H](NC(=O)/C(C#N)=C\c1cc(Cl)c(OCc2ccccc2C#N)c(Br)c1)c1ccccc1
• InChI: InChI=1S/C26H19BrClN3O2/c1-17(19-7-3-2-4-8-19)31-26(32)22(15-30)11-18-12-23(27)25(24(28)13-18)33-16-21-10-6-5-9-20(21)14-29/h2-13,17H,16H2,1H3,(H,31,32)/b22-11-/t17-/m1/s1
• InChIKey: OTCCALDZXRTMJR-FIJRTHIRSA-N
• XLogP: 6.34
• TPSA: 85.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.81
LogP ≤ 5	6.34
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-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-3-[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126245367) is (Z)-3-[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

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

The canonical SMILES for (Z)-3-[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is C[C@@H](NC(=O)/C(C#N)=C\c1cc(Cl)c(OCc2ccccc2C#N)c(Br)c1)c1ccccc1.

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

The InChIKey is OTCCALDZXRTMJR-FIJRTHIRSA-N. The full InChI is InChI=1S/C26H19BrClN3O2/c1-17(19-7-3-2-4-8-19)31-26(32)22(15-30)11-18-12-23(27)25(24(28)13-18)33-16-21-10-6-5-9-20(21)14-29/h2-13,17H,16H2,1H3,(H,31,32)/b22-11-/t17-/m1/s1.

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

(Z)-3-[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 520.81 g/mol, XLogP of 6.34, 7 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-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126245367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).