N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide

C15H13FN2O4 — CID 166432299

IUPACN-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NCc1cc(-c2ccc3c(c2)OCCO3)on1
InChIInChI=1S/C15H13FN2O4/c1-9(16)15(19)17-8-11-7-13(22-18-11)10-2-3-12-14(6-10)21-5-4-20-12/h2-3,6-7H,1,4-5,8H2,(H,17,19)
InChIKeyGPWOPHOGEKEBKH-UHFFFAOYSA-N
MW304.28 g/mol
LogP2.21
Rot. Bonds4

About N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide

N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide (PubChem CID 166432299) has the molecular formula C15H13FN2O4 and a molecular weight of 304.28 g/mol. Its IUPAC name is N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide
PubChem CID166432299
Molecular FormulaC15H13FN2O4
Molecular Weight304.28 g/mol
Exact Mass304.09
IUPAC NameN-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NCc1cc(-c2ccc3c(c2)OCCO3)on1
InChIInChI=1S/C15H13FN2O4/c1-9(16)15(19)17-8-11-7-13(22-18-11)10-2-3-12-14(6-10)21-5-4-20-12/h2-3,6-7H,1,4-5,8H2,(H,17,19)
InChIKeyGPWOPHOGEKEBKH-UHFFFAOYSA-N
XLogP2.21
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide (CID 166432299) is N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)NCc1cc(-c2ccc3c(c2)OCCO3)on1.
What is the InChIKey of N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide?
The InChIKey is GPWOPHOGEKEBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4/c1-9(16)15(19)17-8-11-7-13(22-18-11)10-2-3-12-14(6-10)21-5-4-20-12/h2-3,6-7H,1,4-5,8H2,(H,17,19).
What are the key properties of N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide?
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide has a molecular weight of 304.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 166432299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).