(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide

C24H20Cl2N2O5 — CID 6005799

About (E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide

(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide (PubChem CID 6005799) has the molecular formula C24H20Cl2N2O5 and a molecular weight of 487.34 g/mol. Its IUPAC name is (E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
• PubChem CID: 6005799
• Molecular Formula: C24H20Cl2N2O5
• Molecular Weight: 487.34 g/mol
• Exact Mass: 486.07
• IUPAC Name: (E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2ccc(C)cc2[N+](=O)[O-])ccc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C24H20Cl2N2O5/c1-15-6-9-20(21(12-15)28(30)31)27-24(29)11-8-16-7-10-22(23(13-16)32-2)33-14-17-18(25)4-3-5-19(17)26/h3-13H,14H2,1-2H3,(H,27,29)/b11-8+
• InChIKey: YWYSZPWRARUTFR-DHZHZOJOSA-N
• XLogP: 6.45
• TPSA: 90.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.34
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 (E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide (CID 6005799) is (E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(C)cc2[N+](=O)[O-])ccc1OCc1c(Cl)cccc1Cl.

What is the InChIKey of (E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide?

The InChIKey is YWYSZPWRARUTFR-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H20Cl2N2O5/c1-15-6-9-20(21(12-15)28(30)31)27-24(29)11-8-16-7-10-22(23(13-16)32-2)33-14-17-18(25)4-3-5-19(17)26/h3-13H,14H2,1-2H3,(H,27,29)/b11-8+.

What are the key properties of (E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide?

(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide has a molecular weight of 487.34 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6005799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).