3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide

C23H15Cl3N2O3 — CID 59092155

About 3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide (PubChem CID 59092155) has the molecular formula C23H15Cl3N2O3 and a molecular weight of 473.74 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
• PubChem CID: 59092155
• Molecular Formula: C23H15Cl3N2O3
• Molecular Weight: 473.74 g/mol
• Exact Mass: 472.01
• IUPAC Name: 3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide
• SMILES: O=C(N/N=C/c1cccc(C#CCOc2c(Cl)cccc2Cl)c1)c1ccc(O)c(Cl)c1
• InChI: InChI=1S/C23H15Cl3N2O3/c24-18-7-2-8-19(25)22(18)31-11-3-6-15-4-1-5-16(12-15)14-27-28-23(30)17-9-10-21(29)20(26)13-17/h1-2,4-5,7-10,12-14,29H,11H2,(H,28,30)/b27-14+
• InChIKey: HOGVPIBGIXTAIS-MZJWZYIUSA-N
• XLogP: 5.55
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.74
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide?

The IUPAC name of 3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide (CID 59092155) is 3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide.

What is the SMILES notation for 3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide?

The canonical SMILES for 3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide is O=C(N/N=C/c1cccc(C#CCOc2c(Cl)cccc2Cl)c1)c1ccc(O)c(Cl)c1.

What is the InChIKey of 3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide?

The InChIKey is HOGVPIBGIXTAIS-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H15Cl3N2O3/c24-18-7-2-8-19(25)22(18)31-11-3-6-15-4-1-5-16(12-15)14-27-28-23(30)17-9-10-21(29)20(26)13-17/h1-2,4-5,7-10,12-14,29H,11H2,(H,28,30)/b27-14+.

What are the key properties of 3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide?

3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 473.74 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(E)-[3-[3-(2,6-dichlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 59092155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).