4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide

C23H23BrClN3O3 — CID 28821792

About 4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide

4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide (PubChem CID 28821792) has the molecular formula C23H23BrClN3O3 and a molecular weight of 504.81 g/mol. Its IUPAC name is 4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide.

Molecular Properties

• Compound Name: 4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide
• PubChem CID: 28821792
• Molecular Formula: C23H23BrClN3O3
• Molecular Weight: 504.81 g/mol
• Exact Mass: 503.06
• IUPAC Name: 4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide
• SMILES: Cc1cccc(Cl)c1COc1ccc(/C=N\NC(=O)CCCNc2ccc(Br)cc2)o1
• InChI: InChI=1S/C23H23BrClN3O3/c1-16-4-2-5-21(25)20(16)15-30-23-12-11-19(31-23)14-27-28-22(29)6-3-13-26-18-9-7-17(24)8-10-18/h2,4-5,7-12,14,26H,3,6,13,15H2,1H3,(H,28,29)/b27-14-
• InChIKey: OBNAETQVGVONEH-VYYCAZPPSA-N
• XLogP: 5.93
• TPSA: 75.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.81
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide?

The IUPAC name of 4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide (CID 28821792) is 4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide.

What is the SMILES notation for 4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide?

The canonical SMILES for 4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide is Cc1cccc(Cl)c1COc1ccc(/C=N\NC(=O)CCCNc2ccc(Br)cc2)o1.

What is the InChIKey of 4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide?

The InChIKey is OBNAETQVGVONEH-VYYCAZPPSA-N. The full InChI is InChI=1S/C23H23BrClN3O3/c1-16-4-2-5-21(25)20(16)15-30-23-12-11-19(31-23)14-27-28-22(29)6-3-13-26-18-9-7-17(24)8-10-18/h2,4-5,7-12,14,26H,3,6,13,15H2,1H3,(H,28,29)/b27-14-.

What are the key properties of 4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide?

4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide has a molecular weight of 504.81 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide is sourced from PubChem (CID 28821792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).