N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C24H19Cl2N3O5 — CID 3375336

About N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3375336) has the molecular formula C24H19Cl2N3O5 and a molecular weight of 500.34 g/mol. Its IUPAC name is N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 3375336
• Molecular Formula: C24H19Cl2N3O5
• Molecular Weight: 500.34 g/mol
• Exact Mass: 499.07
• IUPAC Name: N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(CNC(=O)c1ccc2c(c1)OCO2)NN=Cc1ccccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H19Cl2N3O5/c25-18-7-5-15(9-19(18)26)13-32-20-4-2-1-3-17(20)11-28-29-23(30)12-27-24(31)16-6-8-21-22(10-16)34-14-33-21/h1-11H,12-14H2,(H,27,31)(H,29,30)
• InChIKey: CKWQXHIHROROOS-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.34
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
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-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 3375336) is N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is O=C(CNC(=O)c1ccc2c(c1)OCO2)NN=Cc1ccccc1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is CKWQXHIHROROOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O5/c25-18-7-5-15(9-19(18)26)13-32-20-4-2-1-3-17(20)11-28-29-23(30)12-27-24(31)16-6-8-21-22(10-16)34-14-33-21/h1-11H,12-14H2,(H,27,31)(H,29,30).

What are the key properties of N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 500.34 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3375336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).