(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

C25H19ClN4O6 — CID 126230013

About (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126230013) has the molecular formula C25H19ClN4O6 and a molecular weight of 506.90 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 126230013
• Molecular Formula: C25H19ClN4O6
• Molecular Weight: 506.90 g/mol
• Exact Mass: 506.10
• IUPAC Name: (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C25H19ClN4O6/c1-35-23-12-16(5-10-22(23)36-15-24(31)28-19-8-6-18(26)7-9-19)11-17(14-27)25(32)29-20-3-2-4-21(13-20)30(33)34/h2-13H,15H2,1H3,(H,28,31)(H,29,32)/b17-11+
• InChIKey: IJKNNWLLVUNVMT-GZTJUZNOSA-N
• XLogP: 4.82
• TPSA: 143.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.90
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
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 (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 126230013) is (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?

The InChIKey is IJKNNWLLVUNVMT-GZTJUZNOSA-N. The full InChI is InChI=1S/C25H19ClN4O6/c1-35-23-12-16(5-10-22(23)36-15-24(31)28-19-8-6-18(26)7-9-19)11-17(14-27)25(32)29-20-3-2-4-21(13-20)30(33)34/h2-13H,15H2,1H3,(H,28,31)(H,29,32)/b17-11+.

What are the key properties of (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?

(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 506.90 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126230013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).