[3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate

C18H17NO4 — CID 6489091

IUPAC[3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(C2NC(=O)c3ccccc3O2)c1
InChIInChI=1S/C18H17NO4/c1-2-6-16(20)22-13-8-5-7-12(11-13)18-19-17(21)14-9-3-4-10-15(14)23-18/h3-5,7-11,18H,2,6H2,1H3,(H,19,21)
InChIKeyPMWKMCCPPQTNOZ-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.21
Rot. Bonds4

About [3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate

[3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate (PubChem CID 6489091) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is [3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate.

Molecular Properties

Compound Name[3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate
PubChem CID6489091
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name[3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(C2NC(=O)c3ccccc3O2)c1
InChIInChI=1S/C18H17NO4/c1-2-6-16(20)22-13-8-5-7-12(11-13)18-19-17(21)14-9-3-4-10-15(14)23-18/h3-5,7-11,18H,2,6H2,1H3,(H,19,21)
InChIKeyPMWKMCCPPQTNOZ-UHFFFAOYSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate?
The IUPAC name of [3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate (CID 6489091) is [3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate.
What is the SMILES notation for [3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate?
The canonical SMILES for [3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate is CCCC(=O)Oc1cccc(C2NC(=O)c3ccccc3O2)c1.
What is the InChIKey of [3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate?
The InChIKey is PMWKMCCPPQTNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-6-16(20)22-13-8-5-7-12(11-13)18-19-17(21)14-9-3-4-10-15(14)23-18/h3-5,7-11,18H,2,6H2,1H3,(H,19,21).
What are the key properties of [3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate?
[3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate has a molecular weight of 311.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate is sourced from PubChem (CID 6489091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).