3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide

C25H29Cl2N3O6 — CID 20590757

About 3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide

3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide (PubChem CID 20590757) has the molecular formula C25H29Cl2N3O6 and a molecular weight of 538.43 g/mol. Its IUPAC name is 3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide
• PubChem CID: 20590757
• Molecular Formula: C25H29Cl2N3O6
• Molecular Weight: 538.43 g/mol
• Exact Mass: 537.14
• IUPAC Name: 3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide
• SMILES: CONC(=O)CCCC=C(c1cc(Cl)c(C)c(C(=O)NOC)c1)c1cc(Cl)c(C)c(C(=O)NOC)c1
• InChI: InChI=1S/C25H29Cl2N3O6/c1-14-19(24(32)29-35-4)10-16(12-21(14)26)18(8-6-7-9-23(31)28-34-3)17-11-20(25(33)30-36-5)15(2)22(27)13-17/h8,10-13H,6-7,9H2,1-5H3,(H,28,31)(H,29,32)(H,30,33)
• InChIKey: FMCGQUIKBBERHM-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide?

The IUPAC name of 3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide (CID 20590757) is 3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide.

What is the SMILES notation for 3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide?

The canonical SMILES for 3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide is CONC(=O)CCCC=C(c1cc(Cl)c(C)c(C(=O)NOC)c1)c1cc(Cl)c(C)c(C(=O)NOC)c1.

What is the InChIKey of 3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide?

The InChIKey is FMCGQUIKBBERHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O6/c1-14-19(24(32)29-35-4)10-16(12-21(14)26)18(8-6-7-9-23(31)28-34-3)17-11-20(25(33)30-36-5)15(2)22(27)13-17/h8,10-13H,6-7,9H2,1-5H3,(H,28,31)(H,29,32)(H,30,33).

What are the key properties of 3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide?

3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide has a molecular weight of 538.43 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide is sourced from PubChem (CID 20590757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).