2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one

C17H15NO6 — CID 69489019

IUPAC2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2c(OCc3ccccc3)cccc2OC1C(=O)C(O)O
InChIInChI=1S/C17H15NO6/c19-14(17(21)22)15-16(20)18-13-11(7-4-8-12(13)24-15)23-9-10-5-2-1-3-6-10/h1-8,15,17,21-22H,9H2,(H,18,20)
InChIKeyXRLCZNWZLOPFMP-UHFFFAOYSA-N
MW329.31 g/mol
LogP0.84
Rot. Bonds5

About 2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one

2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one (PubChem CID 69489019) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one
PubChem CID69489019
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2c(OCc3ccccc3)cccc2OC1C(=O)C(O)O
InChIInChI=1S/C17H15NO6/c19-14(17(21)22)15-16(20)18-13-11(7-4-8-12(13)24-15)23-9-10-5-2-1-3-6-10/h1-8,15,17,21-22H,9H2,(H,18,20)
InChIKeyXRLCZNWZLOPFMP-UHFFFAOYSA-N
XLogP0.84
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one (CID 69489019) is 2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one is O=C1Nc2c(OCc3ccccc3)cccc2OC1C(=O)C(O)O.
What is the InChIKey of 2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The InChIKey is XRLCZNWZLOPFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c19-14(17(21)22)15-16(20)18-13-11(7-4-8-12(13)24-15)23-9-10-5-2-1-3-6-10/h1-8,15,17,21-22H,9H2,(H,18,20).
What are the key properties of 2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one?
2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one has a molecular weight of 329.31 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dihydroxyacetyl)-5-phenylmethoxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 69489019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).