3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

C26H22BrN3O6 — CID 4301425

About 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (PubChem CID 4301425) has the molecular formula C26H22BrN3O6 and a molecular weight of 552.38 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
• PubChem CID: 4301425
• Molecular Formula: C26H22BrN3O6
• Molecular Weight: 552.38 g/mol
• Exact Mass: 551.07
• IUPAC Name: 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
• SMILES: CCOc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C26H22BrN3O6/c1-3-35-25-13-18(6-11-23(25)36-16-17-4-7-20(27)8-5-17)12-19(15-28)26(31)29-22-10-9-21(30(32)33)14-24(22)34-2/h4-14H,3,16H2,1-2H3,(H,29,31)
• InChIKey: AYLJWQUOUVZJER-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 123.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.38
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?

The IUPAC name of 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (CID 4301425) is 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?

The canonical SMILES for 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)ccc1OCc1ccc(Br)cc1.

What is the InChIKey of 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?

The InChIKey is AYLJWQUOUVZJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O6/c1-3-35-25-13-18(6-11-23(25)36-16-17-4-7-20(27)8-5-17)12-19(15-28)26(31)29-22-10-9-21(30(32)33)14-24(22)34-2/h4-14H,3,16H2,1-2H3,(H,29,31).

What are the key properties of 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?

3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide has a molecular weight of 552.38 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4301425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).