[4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate

C26H24ClN3O6 — CID 3599300

About [4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate

[4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 3599300) has the molecular formula C26H24ClN3O6 and a molecular weight of 509.95 g/mol. Its IUPAC name is [4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
• PubChem CID: 3599300
• Molecular Formula: C26H24ClN3O6
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.14
• IUPAC Name: [4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate
• SMILES: COc1ccc(Cl)cc1NC(=O)C(=O)NN=C(C)c1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1
• InChI: InChI=1S/C26H24ClN3O6/c1-15-5-7-17(8-6-15)26(33)36-22-11-9-18(13-23(22)35-4)16(2)29-30-25(32)24(31)28-20-14-19(27)10-12-21(20)34-3/h5-14H,1-4H3,(H,28,31)(H,30,32)
• InChIKey: PREDYXIDVVLXQF-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate?

The IUPAC name of [4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate (CID 3599300) is [4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate.

What is the SMILES notation for [4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate?

The canonical SMILES for [4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate is COc1ccc(Cl)cc1NC(=O)C(=O)NN=C(C)c1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1.

What is the InChIKey of [4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate?

The InChIKey is PREDYXIDVVLXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O6/c1-15-5-7-17(8-6-15)26(33)36-22-11-9-18(13-23(22)35-4)16(2)29-30-25(32)24(31)28-20-14-19(27)10-12-21(20)34-3/h5-14H,1-4H3,(H,28,31)(H,30,32).

What are the key properties of [4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate?

[4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 509.95 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[N-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 3599300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).