(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium

C17H16Cl2F3N3O6 — CID 118239226

IUPAC(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium
SMILESO=C(OCO/N=[N+](\[O-])N1CCC[C@H]1CO)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C17H16Cl2F3N3O6/c18-10-4-9-5-12(15(17(20,21)22)31-14(9)13(19)6-10)16(27)29-8-30-23-25(28)24-3-1-2-11(24)7-26/h4-6,11,15,26H,1-3,7-8H2/b25-23-/t11-,15?/m0/s1
InChIKeyLFXHVZPGXWVXTL-JSVWSCNOSA-N
MW486.23 g/mol
LogP3.47
Rot. Bonds6

About (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium

(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium (PubChem CID 118239226) has the molecular formula C17H16Cl2F3N3O6 and a molecular weight of 486.23 g/mol. Its IUPAC name is (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium.

Molecular Properties

Compound Name(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium
PubChem CID118239226
Molecular FormulaC17H16Cl2F3N3O6
Molecular Weight486.23 g/mol
Exact Mass485.04
IUPAC Name(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium
SMILESO=C(OCO/N=[N+](\[O-])N1CCC[C@H]1CO)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C17H16Cl2F3N3O6/c18-10-4-9-5-12(15(17(20,21)22)31-14(9)13(19)6-10)16(27)29-8-30-23-25(28)24-3-1-2-11(24)7-26/h4-6,11,15,26H,1-3,7-8H2/b25-23-/t11-,15?/m0/s1
InChIKeyLFXHVZPGXWVXTL-JSVWSCNOSA-N
XLogP3.47
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium?
The IUPAC name of (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium (CID 118239226) is (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium.
What is the SMILES notation for (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium?
The canonical SMILES for (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium is O=C(OCO/N=[N+](\[O-])N1CCC[C@H]1CO)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium?
The InChIKey is LFXHVZPGXWVXTL-JSVWSCNOSA-N. The full InChI is InChI=1S/C17H16Cl2F3N3O6/c18-10-4-9-5-12(15(17(20,21)22)31-14(9)13(19)6-10)16(27)29-8-30-23-25(28)24-3-1-2-11(24)7-26/h4-6,11,15,26H,1-3,7-8H2/b25-23-/t11-,15?/m0/s1.
What are the key properties of (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium?
(Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium has a molecular weight of 486.23 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium is sourced from PubChem (CID 118239226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).