[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C21H19NO7 — CID 2642319

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1OC
InChIInChI=1S/C21H19NO7/c1-26-18-5-3-4-13(21(18)27-2)7-9-20(25)29-11-16(23)14-6-8-17-15(10-14)22-19(24)12-28-17/h3-10H,11-12H2,1-2H3,(H,22,24)/b9-7+
InChIKeyKHIVSNFXFQTVPX-VQHVLOKHSA-N
MW397.38 g/mol
LogP2.47
Rot. Bonds7

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 2642319) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID2642319
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1OC
InChIInChI=1S/C21H19NO7/c1-26-18-5-3-4-13(21(18)27-2)7-9-20(25)29-11-16(23)14-6-8-17-15(10-14)22-19(24)12-28-17/h3-10H,11-12H2,1-2H3,(H,22,24)/b9-7+
InChIKeyKHIVSNFXFQTVPX-VQHVLOKHSA-N
XLogP2.47
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 2642319) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1OC.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is KHIVSNFXFQTVPX-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H19NO7/c1-26-18-5-3-4-13(21(18)27-2)7-9-20(25)29-11-16(23)14-6-8-17-15(10-14)22-19(24)12-28-17/h3-10H,11-12H2,1-2H3,(H,22,24)/b9-7+.
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 397.38 g/mol, XLogP of 2.47, 7 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] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2642319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).