(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium

C22H25ClF3N3O7 — CID 172959923

About (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium

(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium (PubChem CID 172959923) has the molecular formula C22H25ClF3N3O7 and a molecular weight of 535.90 g/mol. Its IUPAC name is (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium.

Molecular Properties

• Compound Name: (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium
• PubChem CID: 172959923
• Molecular Formula: C22H25ClF3N3O7
• Molecular Weight: 535.90 g/mol
• Exact Mass: 535.13
• IUPAC Name: (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium
• SMILES: CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCO/N=[N+](\[O-])N1CCC(C(=O)O)CC1)[C@@H](C(F)(F)F)O2
• InChI: InChI=1S/C22H25ClF3N3O7/c1-21(2,3)15-10-17-13(9-16(15)23)8-14(18(36-17)22(24,25)26)20(32)34-11-35-27-29(33)28-6-4-12(5-7-28)19(30)31/h8-10,12,18H,4-7,11H2,1-3H3,(H,30,31)/b29-27-/t18-/m0/s1
• InChIKey: AXELVPVTLJDHBK-OFGZUEHVSA-N
• XLogP: 4.45
• TPSA: 123.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.90
LogP ≤ 5	4.45
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium?

The IUPAC name of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium (CID 172959923) is (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium.

What is the SMILES notation for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium?

The canonical SMILES for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium is CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCO/N=[N+](\[O-])N1CCC(C(=O)O)CC1)[C@@H](C(F)(F)F)O2.

What is the InChIKey of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium?

The InChIKey is AXELVPVTLJDHBK-OFGZUEHVSA-N. The full InChI is InChI=1S/C22H25ClF3N3O7/c1-21(2,3)15-10-17-13(9-16(15)23)8-14(18(36-17)22(24,25)26)20(32)34-11-35-27-29(33)28-6-4-12(5-7-28)19(30)31/h8-10,12,18H,4-7,11H2,1-3H3,(H,30,31)/b29-27-/t18-/m0/s1.

What are the key properties of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium?

(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium has a molecular weight of 535.90 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium is sourced from PubChem (CID 172959923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).