N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

C27H25ClN4O6 — CID 126171952

About N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (PubChem CID 126171952) has the molecular formula C27H25ClN4O6 and a molecular weight of 536.97 g/mol. Its IUPAC name is N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
• PubChem CID: 126171952
• Molecular Formula: C27H25ClN4O6
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.15
• IUPAC Name: N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
• SMILES: C=CCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)cc1
• InChI: InChI=1S/C27H25ClN4O6/c1-3-13-37-21-11-9-20(10-12-21)31-26(34)27(35)32-29-16-18-14-22(28)25(23(15-18)36-2)38-17-24(33)30-19-7-5-4-6-8-19/h3-12,14-16H,1,13,17H2,2H3,(H,30,33)(H,31,34)(H,32,35)/b29-16-
• InChIKey: ANYPKFMBKWMFIH-MWLSYYOVSA-N
• XLogP: 4.02
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (CID 126171952) is N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is C=CCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)cc1.

What is the InChIKey of N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?

The InChIKey is ANYPKFMBKWMFIH-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H25ClN4O6/c1-3-13-37-21-11-9-20(10-12-21)31-26(34)27(35)32-29-16-18-14-22(28)25(23(15-18)36-2)38-17-24(33)30-19-7-5-4-6-8-19/h3-12,14-16H,1,13,17H2,2H3,(H,30,33)(H,31,34)(H,32,35)/b29-16-.

What are the key properties of N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?

N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide has a molecular weight of 536.97 g/mol, XLogP of 4.02, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is sourced from PubChem (CID 126171952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).