methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate

C24H16Cl5N3O5 — CID 19402390

About methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19402390) has the molecular formula C24H16Cl5N3O5 and a molecular weight of 603.67 g/mol. Its IUPAC name is methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
• PubChem CID: 19402390
• Molecular Formula: C24H16Cl5N3O5
• Molecular Weight: 603.67 g/mol
• Exact Mass: 600.95
• IUPAC Name: methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccccc1Cn1cc(NC(=O)c2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)o2)cn1
• InChI: InChI=1S/C24H16Cl5N3O5/c1-35-24(34)15-5-3-2-4-12(15)9-32-10-13(8-30-32)31-23(33)16-7-6-14(37-16)11-36-22-20(28)18(26)17(25)19(27)21(22)29/h2-8,10H,9,11H2,1H3,(H,31,33)
• InChIKey: DYFIGSBENIHSIS-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate (CID 19402390) is methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(NC(=O)c2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)o2)cn1.

What is the InChIKey of methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

The InChIKey is DYFIGSBENIHSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl5N3O5/c1-35-24(34)15-5-3-2-4-12(15)9-32-10-13(8-30-32)31-23(33)16-7-6-14(37-16)11-36-22-20(28)18(26)17(25)19(27)21(22)29/h2-8,10H,9,11H2,1H3,(H,31,33).

What are the key properties of methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 603.67 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19402390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).