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

C19H21Cl2F3N4O5 — CID 118222323

IUPACmethyl 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoate
SMILESCOC(=O)C(CCCC/N=C(\N)NO)NC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C19H21Cl2F3N4O5/c1-32-17(30)13(4-2-3-5-26-18(25)28-31)27-16(29)11-7-9-6-10(20)8-12(21)14(9)33-15(11)19(22,23)24/h6-8,13,15,31H,2-5H2,1H3,(H,27,29)(H3,25,26,28)/t13?,15-/m0/s1
InChIKeyATGJDZRVVLIJCG-WUJWULDRSA-N
MW513.30 g/mol
LogP2.82
Rot. Bonds8

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

methyl 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoate (PubChem CID 118222323) has the molecular formula C19H21Cl2F3N4O5 and a molecular weight of 513.30 g/mol. Its IUPAC name is methyl 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoate
PubChem CID118222323
Molecular FormulaC19H21Cl2F3N4O5
Molecular Weight513.30 g/mol
Exact Mass512.08
IUPAC Namemethyl 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoate
SMILESCOC(=O)C(CCCC/N=C(\N)NO)NC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C19H21Cl2F3N4O5/c1-32-17(30)13(4-2-3-5-26-18(25)28-31)27-16(29)11-7-9-6-10(20)8-12(21)14(9)33-15(11)19(22,23)24/h6-8,13,15,31H,2-5H2,1H3,(H,27,29)(H3,25,26,28)/t13?,15-/m0/s1
InChIKeyATGJDZRVVLIJCG-WUJWULDRSA-N
XLogP2.82
TPSA135.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.30
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoate?
The IUPAC name of methyl 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoate (CID 118222323) is methyl 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoate is COC(=O)C(CCCC/N=C(\N)NO)NC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F.
What is the InChIKey of methyl 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoate?
The InChIKey is ATGJDZRVVLIJCG-WUJWULDRSA-N. The full InChI is InChI=1S/C19H21Cl2F3N4O5/c1-32-17(30)13(4-2-3-5-26-18(25)28-31)27-16(29)11-7-9-6-10(20)8-12(21)14(9)33-15(11)19(22,23)24/h6-8,13,15,31H,2-5H2,1H3,(H,27,29)(H3,25,26,28)/t13?,15-/m0/s1.
What are the key properties of methyl 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoate?
methyl 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoate has a molecular weight of 513.30 g/mol, XLogP of 2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[amino-(hydroxyamino)methylidene]amino]-2-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]hexanoate is sourced from PubChem (CID 118222323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).