(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide

C27H24N4O6 — CID 126274124

About (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126274124) has the molecular formula C27H24N4O6 and a molecular weight of 500.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 126274124
• Molecular Formula: C27H24N4O6
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.17
• IUPAC Name: (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1ccc(C)cc1C
• InChI: InChI=1S/C27H24N4O6/c1-17-7-9-23(18(2)11-17)30-26(32)16-37-24-10-8-19(13-25(24)36-3)12-20(15-28)27(33)29-21-5-4-6-22(14-21)31(34)35/h4-14H,16H2,1-3H3,(H,29,33)(H,30,32)/b20-12-
• InChIKey: YHGPBYTZEZRWRR-NDENLUEZSA-N
• XLogP: 4.78
• TPSA: 143.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	4.78
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 (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide (CID 126274124) is (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCC(=O)Nc1ccc(C)cc1C.

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

The InChIKey is YHGPBYTZEZRWRR-NDENLUEZSA-N. The full InChI is InChI=1S/C27H24N4O6/c1-17-7-9-23(18(2)11-17)30-26(32)16-37-24-10-8-19(13-25(24)36-3)12-20(15-28)27(33)29-21-5-4-6-22(14-21)31(34)35/h4-14H,16H2,1-3H3,(H,29,33)(H,30,32)/b20-12-.

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

(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 500.51 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126274124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).