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

C19H19NO5 — CID 6489089

IUPAC[2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C2NC(=O)c3ccccc3O2)cc1OC
InChIInChI=1S/C19H19NO5/c1-3-6-17(21)24-15-10-9-12(11-16(15)23-2)19-20-18(22)13-7-4-5-8-14(13)25-19/h4-5,7-11,19H,3,6H2,1-2H3,(H,20,22)
InChIKeyLMYKVWZXWLGRLD-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.22
Rot. Bonds5

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

[2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate (PubChem CID 6489089) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate.

Molecular Properties

Compound Name[2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate
PubChem CID6489089
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C2NC(=O)c3ccccc3O2)cc1OC
InChIInChI=1S/C19H19NO5/c1-3-6-17(21)24-15-10-9-12(11-16(15)23-2)19-20-18(22)13-7-4-5-8-14(13)25-19/h4-5,7-11,19H,3,6H2,1-2H3,(H,20,22)
InChIKeyLMYKVWZXWLGRLD-UHFFFAOYSA-N
XLogP3.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate?
The IUPAC name of [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate (CID 6489089) is [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate.
What is the SMILES notation for [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate?
The canonical SMILES for [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate is CCCC(=O)Oc1ccc(C2NC(=O)c3ccccc3O2)cc1OC.
What is the InChIKey of [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate?
The InChIKey is LMYKVWZXWLGRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-3-6-17(21)24-15-10-9-12(11-16(15)23-2)19-20-18(22)13-7-4-5-8-14(13)25-19/h4-5,7-11,19H,3,6H2,1-2H3,(H,20,22).
What are the key properties of [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate?
[2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate has a molecular weight of 341.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl] butanoate is sourced from PubChem (CID 6489089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).