N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide

C22H16Br3ClN2O3 — CID 135644256

About N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide

N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide (PubChem CID 135644256) has the molecular formula C22H16Br3ClN2O3 and a molecular weight of 631.55 g/mol. Its IUPAC name is N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
• PubChem CID: 135644256
• Molecular Formula: C22H16Br3ClN2O3
• Molecular Weight: 631.55 g/mol
• Exact Mass: 627.84
• IUPAC Name: N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
• SMILES: O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1cc(Cc2ccccc2Cl)ccc1O
• InChI: InChI=1S/C22H16Br3ClN2O3/c23-16-9-17(24)22(18(25)10-16)31-12-21(30)28-27-11-15-8-13(5-6-20(15)29)7-14-3-1-2-4-19(14)26/h1-6,8-11,29H,7,12H2,(H,28,30)/b27-11+
• InChIKey: NQJFDHSKKWCHPW-LUOAPIJWSA-N
• XLogP: 6.45
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.55
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?

The IUPAC name of N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide (CID 135644256) is N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide.

What is the SMILES notation for N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?

The canonical SMILES for N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1cc(Cc2ccccc2Cl)ccc1O.

What is the InChIKey of N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?

The InChIKey is NQJFDHSKKWCHPW-LUOAPIJWSA-N. The full InChI is InChI=1S/C22H16Br3ClN2O3/c23-16-9-17(24)22(18(25)10-16)31-12-21(30)28-27-11-15-8-13(5-6-20(15)29)7-14-3-1-2-4-19(14)26/h1-6,8-11,29H,7,12H2,(H,28,30)/b27-11+.

What are the key properties of N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?

N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide has a molecular weight of 631.55 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is sourced from PubChem (CID 135644256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).