(Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium

C18H21ClF3N3O6 — CID 118239246

About (Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium

(Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium (PubChem CID 118239246) has the molecular formula C18H21ClF3N3O6 and a molecular weight of 467.83 g/mol. Its IUPAC name is (Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium.

Molecular Properties

• Compound Name: (Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
• PubChem CID: 118239246
• Molecular Formula: C18H21ClF3N3O6
• Molecular Weight: 467.83 g/mol
• Exact Mass: 467.11
• IUPAC Name: (Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium
• SMILES: Cc1cc2c(c(C)c1Cl)C=C(C(=O)OCCO/N=[N+](\[O-])N(C)CCO)[C@@H](C(F)(F)F)O2
• InChI: InChI=1S/C18H21ClF3N3O6/c1-10-8-14-12(11(2)15(10)19)9-13(16(31-14)18(20,21)22)17(27)29-6-7-30-23-25(28)24(3)4-5-26/h8-9,16,26H,4-7H2,1-3H3/b25-23-/t16-/m0/s1
• InChIKey: FVXIIHGCYMVPRI-LDWQWDCMSA-N
• XLogP: 2.94
• TPSA: 106.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.83
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?

The IUPAC name of (Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium (CID 118239246) is (Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium.

What is the SMILES notation for (Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?

The canonical SMILES for (Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium is Cc1cc2c(c(C)c1Cl)C=C(C(=O)OCCO/N=[N+](\[O-])N(C)CCO)[C@@H](C(F)(F)F)O2.

What is the InChIKey of (Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?

The InChIKey is FVXIIHGCYMVPRI-LDWQWDCMSA-N. The full InChI is InChI=1S/C18H21ClF3N3O6/c1-10-8-14-12(11(2)15(10)19)9-13(16(31-14)18(20,21)22)17(27)29-6-7-30-23-25(28)24(3)4-5-26/h8-9,16,26H,4-7H2,1-3H3/b25-23-/t16-/m0/s1.

What are the key properties of (Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium?

(Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium has a molecular weight of 467.83 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino-[2-hydroxyethyl(methyl)amino]-oxidoazanium is sourced from PubChem (CID 118239246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).