[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C20H19NO6 — CID 3922847

IUPAC[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(OC(=O)C1=COCCO1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H19NO6/c1-14(26-20(23)18-13-24-11-12-25-18)19(22)21-15-7-9-17(10-8-15)27-16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H,21,22)
InChIKeyOMHZKUVUXPGTJQ-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.24
Rot. Bonds6

About [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 3922847) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID3922847
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(OC(=O)C1=COCCO1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H19NO6/c1-14(26-20(23)18-13-24-11-12-25-18)19(22)21-15-7-9-17(10-8-15)27-16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H,21,22)
InChIKeyOMHZKUVUXPGTJQ-UHFFFAOYSA-N
XLogP3.24
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 3922847) is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CC(OC(=O)C1=COCCO1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is OMHZKUVUXPGTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-14(26-20(23)18-13-24-11-12-25-18)19(22)21-15-7-9-17(10-8-15)27-16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H,21,22).
What are the key properties of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 369.37 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 3922847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).