N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C31H36Cl2N2O4 — CID 19190408

About N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 19190408) has the molecular formula C31H36Cl2N2O4 and a molecular weight of 571.55 g/mol. Its IUPAC name is N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• PubChem CID: 19190408
• Molecular Formula: C31H36Cl2N2O4
• Molecular Weight: 571.55 g/mol
• Exact Mass: 570.21
• IUPAC Name: N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
• SMILES: COc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)ccc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C31H36Cl2N2O4/c1-30(2,3)20-31(4,5)22-11-13-23(14-12-22)38-19-29(36)35-34-17-21-10-15-27(28(16-21)37-6)39-18-24-25(32)8-7-9-26(24)33/h7-17H,18-20H2,1-6H3,(H,35,36)/b34-17+
• InChIKey: LJQUDFFVVDWVMF-KVAAJVFYSA-N
• XLogP: 7.82
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The IUPAC name of N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 19190408) is N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

What is the SMILES notation for N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The canonical SMILES for N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is COc1cc(/C=N/NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)ccc1OCc1c(Cl)cccc1Cl.

What is the InChIKey of N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

The InChIKey is LJQUDFFVVDWVMF-KVAAJVFYSA-N. The full InChI is InChI=1S/C31H36Cl2N2O4/c1-30(2,3)20-31(4,5)22-11-13-23(14-12-22)38-19-29(36)35-34-17-21-10-15-27(28(16-21)37-6)39-18-24-25(32)8-7-9-26(24)33/h7-17H,18-20H2,1-6H3,(H,35,36)/b34-17+.

What are the key properties of N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?

N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 571.55 g/mol, XLogP of 7.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 19190408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).