N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide

C33H24BrFN4O4 — CID 6139460

About N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide

N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide (PubChem CID 6139460) has the molecular formula C33H24BrFN4O4 and a molecular weight of 639.48 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide
• PubChem CID: 6139460
• Molecular Formula: C33H24BrFN4O4
• Molecular Weight: 639.48 g/mol
• Exact Mass: 638.10
• IUPAC Name: N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide
• SMILES: O=C(N/N=C\c1c(OCc2ccc(F)cc2)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C33H24BrFN4O4/c34-23-12-16-25(17-13-23)37-31(40)27-7-3-4-8-29(27)38-32(41)33(42)39-36-19-28-26-6-2-1-5-22(26)11-18-30(28)43-20-21-9-14-24(35)15-10-21/h1-19H,20H2,(H,37,40)(H,38,41)(H,39,42)/b36-19-
• InChIKey: HMSIHHMOKKAPOB-WBIBEUCMSA-N
• XLogP: 6.66
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.48
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide?

The IUPAC name of N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide (CID 6139460) is N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide.

What is the SMILES notation for N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide?

The canonical SMILES for N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide is O=C(N/N=C\c1c(OCc2ccc(F)cc2)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1.

What is the InChIKey of N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide?

The InChIKey is HMSIHHMOKKAPOB-WBIBEUCMSA-N. The full InChI is InChI=1S/C33H24BrFN4O4/c34-23-12-16-25(17-13-23)37-31(40)27-7-3-4-8-29(27)38-32(41)33(42)39-36-19-28-26-6-2-1-5-22(26)11-18-30(28)43-20-21-9-14-24(35)15-10-21/h1-19H,20H2,(H,37,40)(H,38,41)(H,39,42)/b36-19-.

What are the key properties of N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide?

N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide has a molecular weight of 639.48 g/mol, XLogP of 6.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide is sourced from PubChem (CID 6139460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).