[(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate

C23H23Cl2N3O3 — CID 2804481

About [(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate

[(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 2804481) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is [(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
• PubChem CID: 2804481
• Molecular Formula: C23H23Cl2N3O3
• Molecular Weight: 460.36 g/mol
• Exact Mass: 459.11
• IUPAC Name: [(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
• SMILES: Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)ON=Cc1c(C)c(C)c(C)c(C)c1C
• InChI: InChI=1S/C23H23Cl2N3O3/c1-11-12(2)14(4)17(15(5)13(11)3)10-26-31-23(29)27-21-16(6)30-28-22(21)20-18(24)8-7-9-19(20)25/h7-10H,1-6H3,(H,27,29)
• InChIKey: KILSILVCHHUBBD-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.36
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?

The IUPAC name of [(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (CID 2804481) is [(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.

What is the SMILES notation for [(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?

The canonical SMILES for [(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)ON=Cc1c(C)c(C)c(C)c(C)c1C.

What is the InChIKey of [(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?

The InChIKey is KILSILVCHHUBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-11-12(2)14(4)17(15(5)13(11)3)10-26-31-23(29)27-21-16(6)30-28-22(21)20-18(24)8-7-9-19(20)25/h7-10H,1-6H3,(H,27,29).

What are the key properties of [(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?

[(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 460.36 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 2804481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).