N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide

C23H20BrIN4O6 — CID 126161367

About N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide

N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide (PubChem CID 126161367) has the molecular formula C23H20BrIN4O6 and a molecular weight of 655.24 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
• PubChem CID: 126161367
• Molecular Formula: C23H20BrIN4O6
• Molecular Weight: 655.24 g/mol
• Exact Mass: 653.96
• IUPAC Name: N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NCc2ccco2)cc(I)c1OCC(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C23H20BrIN4O6/c1-33-19-10-14(11-27-29-23(32)22(31)26-12-17-3-2-8-34-17)9-18(25)21(19)35-13-20(30)28-16-6-4-15(24)5-7-16/h2-11H,12-13H2,1H3,(H,26,31)(H,28,30)(H,29,32)/b27-11-
• InChIKey: LOYAPFOVMYAGBE-BCHBDCPOSA-N
• XLogP: 3.44
• TPSA: 131.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.24
LogP ≤ 5	3.44
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': 'iodine', '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-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide (CID 126161367) is N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide is COc1cc(/C=N\NC(=O)C(=O)NCc2ccco2)cc(I)c1OCC(=O)Nc1ccc(Br)cc1.

What is the InChIKey of N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?

The InChIKey is LOYAPFOVMYAGBE-BCHBDCPOSA-N. The full InChI is InChI=1S/C23H20BrIN4O6/c1-33-19-10-14(11-27-29-23(32)22(31)26-12-17-3-2-8-34-17)9-18(25)21(19)35-13-20(30)28-16-6-4-15(24)5-7-16/h2-11H,12-13H2,1H3,(H,26,31)(H,28,30)(H,29,32)/b27-11-.

What are the key properties of N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?

N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide has a molecular weight of 655.24 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide is sourced from PubChem (CID 126161367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).