N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C23H18BrClN2O5 — CID 94839824

About N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 94839824) has the molecular formula C23H18BrClN2O5 and a molecular weight of 517.76 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 94839824
• Molecular Formula: C23H18BrClN2O5
• Molecular Weight: 517.76 g/mol
• Exact Mass: 516.01
• IUPAC Name: N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C23H18BrClN2O5/c1-29-21-9-14(8-17(24)22(21)30-12-16-4-2-3-5-18(16)25)11-26-27-23(28)15-6-7-19-20(10-15)32-13-31-19/h2-11H,12-13H2,1H3,(H,27,28)/b26-11-
• InChIKey: ARNIXNBWKIGNIJ-RAWMCFOBSA-N
• XLogP: 5.18
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.76
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 94839824) is N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is COc1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

The InChIKey is ARNIXNBWKIGNIJ-RAWMCFOBSA-N. The full InChI is InChI=1S/C23H18BrClN2O5/c1-29-21-9-14(8-17(24)22(21)30-12-16-4-2-3-5-18(16)25)11-26-27-23(28)15-6-7-19-20(10-15)32-13-31-19/h2-11H,12-13H2,1H3,(H,27,28)/b26-11-.

What are the key properties of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 517.76 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 94839824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).