N'-[(Z)-[5-chloro-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

C26H21Cl3N4O5 — CID 126179631

About N'-[(Z)-[5-chloro-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

N'-[(Z)-[5-chloro-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (PubChem CID 126179631) has the molecular formula C26H21Cl3N4O5 and a molecular weight of 575.84 g/mol. Its IUPAC name is N'-[(Z)-[5-chloro-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[5-chloro-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
• PubChem CID: 126179631
• Molecular Formula: C26H21Cl3N4O5
• Molecular Weight: 575.84 g/mol
• Exact Mass: 574.06
• IUPAC Name: N'-[(Z)-[5-chloro-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
• SMILES: C=CCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)ccc2OCC(=O)Nc2cccc(Cl)c2Cl)cc1
• InChI: InChI=1S/C26H21Cl3N4O5/c1-2-12-37-19-9-7-18(8-10-19)31-25(35)26(36)33-30-14-16-13-17(27)6-11-22(16)38-15-23(34)32-21-5-3-4-20(28)24(21)29/h2-11,13-14H,1,12,15H2,(H,31,35)(H,32,34)(H,33,36)/b30-14-
• InChIKey: PJQLOOXOTICVIV-CPDSRJINSA-N
• XLogP: 5.32
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.84
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-[5-chloro-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[5-chloro-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (CID 126179631) is N'-[(Z)-[5-chloro-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[5-chloro-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is C=CCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)ccc2OCC(=O)Nc2cccc(Cl)c2Cl)cc1.

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

The InChIKey is PJQLOOXOTICVIV-CPDSRJINSA-N. The full InChI is InChI=1S/C26H21Cl3N4O5/c1-2-12-37-19-9-7-18(8-10-19)31-25(35)26(36)33-30-14-16-13-17(27)6-11-22(16)38-15-23(34)32-21-5-3-4-20(28)24(21)29/h2-11,13-14H,1,12,15H2,(H,31,35)(H,32,34)(H,33,36)/b30-14-.

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

N'-[(Z)-[5-chloro-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide has a molecular weight of 575.84 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[5-chloro-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is sourced from PubChem (CID 126179631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).