[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate

C19H17NO7 — CID 3324537

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC
InChIInChI=1S/C19H17NO7/c1-24-16-6-4-12(8-17(16)25-2)19(23)27-9-14(21)11-3-5-15-13(7-11)20-18(22)10-26-15/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyUNHHVKWOWBJMOI-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.07
Rot. Bonds6

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate (PubChem CID 3324537) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate
PubChem CID3324537
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC
InChIInChI=1S/C19H17NO7/c1-24-16-6-4-12(8-17(16)25-2)19(23)27-9-14(21)11-3-5-15-13(7-11)20-18(22)10-26-15/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyUNHHVKWOWBJMOI-UHFFFAOYSA-N
XLogP2.07
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate (CID 3324537) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate?
The InChIKey is UNHHVKWOWBJMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7/c1-24-16-6-4-12(8-17(16)25-2)19(23)27-9-14(21)11-3-5-15-13(7-11)20-18(22)10-26-15/h3-8H,9-10H2,1-2H3,(H,20,22).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate has a molecular weight of 371.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3324537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).