methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate

C18H19Cl2F3N4O5 — CID 118222410

About methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate

methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate (PubChem CID 118222410) has the molecular formula C18H19Cl2F3N4O5 and a molecular weight of 499.27 g/mol. Its IUPAC name is methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate
• PubChem CID: 118222410
• Molecular Formula: C18H19Cl2F3N4O5
• Molecular Weight: 499.27 g/mol
• Exact Mass: 498.07
• IUPAC Name: methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate
• SMILES: COC(=O)C(CCC/N=C(\N)NO)NC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
• InChI: InChI=1S/C18H19Cl2F3N4O5/c1-31-16(29)12(3-2-4-25-17(24)27-30)26-15(28)10-6-8-5-9(19)7-11(20)13(8)32-14(10)18(21,22)23/h5-7,12,14,30H,2-4H2,1H3,(H,26,28)(H3,24,25,27)/t12?,14-/m0/s1
• InChIKey: BACZEMHIHZHRIH-PYMCNQPYSA-N
• XLogP: 2.43
• TPSA: 135.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.27
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate?

The IUPAC name of methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate (CID 118222410) is methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate.

What is the SMILES notation for methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate?

The canonical SMILES for methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate is COC(=O)C(CCC/N=C(\N)NO)NC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F.

What is the InChIKey of methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate?

The InChIKey is BACZEMHIHZHRIH-PYMCNQPYSA-N. The full InChI is InChI=1S/C18H19Cl2F3N4O5/c1-31-16(29)12(3-2-4-25-17(24)27-30)26-15(28)10-6-8-5-9(19)7-11(20)13(8)32-14(10)18(21,22)23/h5-7,12,14,30H,2-4H2,1H3,(H,26,28)(H3,24,25,27)/t12?,14-/m0/s1.

What are the key properties of methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate?

methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate has a molecular weight of 499.27 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]pentanoate is sourced from PubChem (CID 118222410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).