N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

C24H17Br2Cl2F3N2O3 — CID 126002964

About N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 126002964) has the molecular formula C24H17Br2Cl2F3N2O3 and a molecular weight of 669.12 g/mol. Its IUPAC name is N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 126002964
• Molecular Formula: C24H17Br2Cl2F3N2O3
• Molecular Weight: 669.12 g/mol
• Exact Mass: 665.89
• IUPAC Name: N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H17Br2Cl2F3N2O3/c1-35-19-10-15(11-32-33-20(34)9-13-3-2-4-16(7-13)24(29,30)31)21(25)22(26)23(19)36-12-14-5-6-17(27)18(28)8-14/h2-8,10-11H,9,12H2,1H3,(H,33,34)/b32-11+
• InChIKey: DDQMQPYZKLHDLU-MPRHAZATSA-N
• XLogP: 7.82
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.12
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 126002964) is N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is COc1cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is DDQMQPYZKLHDLU-MPRHAZATSA-N. The full InChI is InChI=1S/C24H17Br2Cl2F3N2O3/c1-35-19-10-15(11-32-33-20(34)9-13-3-2-4-16(7-13)24(29,30)31)21(25)22(26)23(19)36-12-14-5-6-17(27)18(28)8-14/h2-8,10-11H,9,12H2,1H3,(H,33,34)/b32-11+.

What are the key properties of N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?

N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 669.12 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126002964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).