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

C19H21ClF3N3O6 — CID 118247655

IUPAC(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCO/N=[N+](\[O-])N1CC(O)C1)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C19H21ClF3N3O6/c1-18(2,3)13-6-15-10(5-14(13)20)4-12(16(32-15)19(21,22)23)17(28)30-9-31-24-26(29)25-7-11(27)8-25/h4-6,11,16,27H,7-9H2,1-3H3/b26-24-/t16-/m0/s1
InChIKeyGYUMCTCVBRQJAJ-KSHNMARYSA-N
MW479.84 g/mol
LogP3.33
Rot. Bonds5

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

(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium (PubChem CID 118247655) has the molecular formula C19H21ClF3N3O6 and a molecular weight of 479.84 g/mol. Its IUPAC name is (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium.

Molecular Properties

Compound Name(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium
PubChem CID118247655
Molecular FormulaC19H21ClF3N3O6
Molecular Weight479.84 g/mol
Exact Mass479.11
IUPAC Name(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCO/N=[N+](\[O-])N1CC(O)C1)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C19H21ClF3N3O6/c1-18(2,3)13-6-15-10(5-14(13)20)4-12(16(32-15)19(21,22)23)17(28)30-9-31-24-26(29)25-7-11(27)8-25/h4-6,11,16,27H,7-9H2,1-3H3/b26-24-/t16-/m0/s1
InChIKeyGYUMCTCVBRQJAJ-KSHNMARYSA-N
XLogP3.33
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.84
LogP ≤ 53.33
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)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium?
The IUPAC name of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium (CID 118247655) is (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium.
What is the SMILES notation for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium?
The canonical SMILES for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium is CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCO/N=[N+](\[O-])N1CC(O)C1)[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-(3-hydroxyazetidin-1-yl)-oxidoazanium?
The InChIKey is GYUMCTCVBRQJAJ-KSHNMARYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O6/c1-18(2,3)13-6-15-10(5-14(13)20)4-12(16(32-15)19(21,22)23)17(28)30-9-31-24-26(29)25-7-11(27)8-25/h4-6,11,16,27H,7-9H2,1-3H3/b26-24-/t16-/m0/s1.
What are the key properties of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium?
(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(3-hydroxyazetidin-1-yl)-oxidoazanium has a molecular weight of 479.84 g/mol, XLogP of 3.33, 5 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-(3-hydroxyazetidin-1-yl)-oxidoazanium is sourced from PubChem (CID 118247655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).