(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide

C18H17FN2O4 — CID 7704740

IUPAC(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide
SMILESC[C@@H](O/N=C\c1cccc(F)c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17FN2O4/c1-12(25-20-11-13-3-2-4-14(19)9-13)18(22)21-15-5-6-16-17(10-15)24-8-7-23-16/h2-6,9-12H,7-8H2,1H3,(H,21,22)/b20-11-/t12-/m1/s1
InChIKeyMQGNKZCYODBJCE-WXYNYTDUSA-N
MW344.34 g/mol
LogP2.97
Rot. Bonds5

About (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide (PubChem CID 7704740) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide.

Molecular Properties

Compound Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide
PubChem CID7704740
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide
SMILESC[C@@H](O/N=C\c1cccc(F)c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17FN2O4/c1-12(25-20-11-13-3-2-4-14(19)9-13)18(22)21-15-5-6-16-17(10-15)24-8-7-23-16/h2-6,9-12H,7-8H2,1H3,(H,21,22)/b20-11-/t12-/m1/s1
InChIKeyMQGNKZCYODBJCE-WXYNYTDUSA-N
XLogP2.97
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropanamide
CID 7703583
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxypropanamide
CID 7702587
(2S)-N-(3-chlorophenyl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide
CID 7704553
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenoxy)propanamide
CID 7894309
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021239
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623211
(2R)-N-(2,4-dichlorophenyl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide
CID 7704558
(2S)-2-(2-chloro-4-fluorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7610324
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-fluorophenyl)sulfamoyl]-2-methylpropanamide
CID 110426408
(2S)-2-[(Z)-benzylideneamino]oxy-N-phenylpropanamide
CID 7644163
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 46629233
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 38884944

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide?
The IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide (CID 7704740) is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide.
What is the SMILES notation for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide?
The canonical SMILES for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide is C[C@@H](O/N=C\c1cccc(F)c1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide?
The InChIKey is MQGNKZCYODBJCE-WXYNYTDUSA-N. The full InChI is InChI=1S/C18H17FN2O4/c1-12(25-20-11-13-3-2-4-14(19)9-13)18(22)21-15-5-6-16-17(10-15)24-8-7-23-16/h2-6,9-12H,7-8H2,1H3,(H,21,22)/b20-11-/t12-/m1/s1.
What are the key properties of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide?
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide has a molecular weight of 344.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide is sourced from PubChem (CID 7704740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).