(Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

C24H16Cl2N4O5 — CID 126275555

About (Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

(Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126275555) has the molecular formula C24H16Cl2N4O5 and a molecular weight of 511.32 g/mol. Its IUPAC name is (Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 126275555
• Molecular Formula: C24H16Cl2N4O5
• Molecular Weight: 511.32 g/mol
• Exact Mass: 510.05
• IUPAC Name: (Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
• SMILES: N#C/C(=C/c1cc(Cl)c(OCC(=O)Nc2ccccc2)c(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H16Cl2N4O5/c25-20-10-15(9-16(13-27)24(32)29-18-7-4-8-19(12-18)30(33)34)11-21(26)23(20)35-14-22(31)28-17-5-2-1-3-6-17/h1-12H,14H2,(H,28,31)(H,29,32)/b16-9-
• InChIKey: INSOLQXXIFCGFL-SXGWCWSVSA-N
• XLogP: 5.46
• TPSA: 134.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.32
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 126275555) is (Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is N#C/C(=C/c1cc(Cl)c(OCC(=O)Nc2ccccc2)c(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.

What is the InChIKey of (Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?

The InChIKey is INSOLQXXIFCGFL-SXGWCWSVSA-N. The full InChI is InChI=1S/C24H16Cl2N4O5/c25-20-10-15(9-16(13-27)24(32)29-18-7-4-8-19(12-18)30(33)34)11-21(26)23(20)35-14-22(31)28-17-5-2-1-3-6-17/h1-12H,14H2,(H,28,31)(H,29,32)/b16-9-.

What are the key properties of (Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?

(Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 511.32 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126275555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).