(Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide

C23H19Br2N3O2 — CID 126379521

About (Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide

(Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide (PubChem CID 126379521) has the molecular formula C23H19Br2N3O2 and a molecular weight of 529.23 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
• PubChem CID: 126379521
• Molecular Formula: C23H19Br2N3O2
• Molecular Weight: 529.23 g/mol
• Exact Mass: 526.98
• IUPAC Name: (Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
• SMILES: Cc1ccc(C)n1NC(=O)/C(C#N)=C\c1cc(Br)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C23H19Br2N3O2/c1-15-8-9-16(2)28(15)27-23(29)19(13-26)10-18-11-20(24)12-21(25)22(18)30-14-17-6-4-3-5-7-17/h3-12H,14H2,1-2H3,(H,27,29)/b19-10-
• InChIKey: BTHIHOXBXRLNBR-GRSHGNNSSA-N
• XLogP: 5.89
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.23
LogP ≤ 5	5.89
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)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide (CID 126379521) is (Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide is Cc1ccc(C)n1NC(=O)/C(C#N)=C\c1cc(Br)cc(Br)c1OCc1ccccc1.

What is the InChIKey of (Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?

The InChIKey is BTHIHOXBXRLNBR-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H19Br2N3O2/c1-15-8-9-16(2)28(15)27-23(29)19(13-26)10-18-11-20(24)12-21(25)22(18)30-14-17-6-4-3-5-7-17/h3-12H,14H2,1-2H3,(H,27,29)/b19-10-.

What are the key properties of (Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?

(Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide has a molecular weight of 529.23 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide is sourced from PubChem (CID 126379521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).