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

C21H20N2O8 — CID 5205567

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC
InChIInChI=1S/C21H20N2O8/c1-28-17-6-4-13(8-18(17)29-2)21(27)22-9-20(26)31-10-15(24)12-3-5-16-14(7-12)23-19(25)11-30-16/h3-8H,9-11H2,1-2H3,(H,22,27)(H,23,25)
InChIKeyLOIUBMIAEMSGJP-UHFFFAOYSA-N
MW428.40 g/mol
LogP1.19
Rot. Bonds8

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

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate (PubChem CID 5205567) has the molecular formula C21H20N2O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
PubChem CID5205567
Molecular FormulaC21H20N2O8
Molecular Weight428.40 g/mol
Exact Mass428.12
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC
InChIInChI=1S/C21H20N2O8/c1-28-17-6-4-13(8-18(17)29-2)21(27)22-9-20(26)31-10-15(24)12-3-5-16-14(7-12)23-19(25)11-30-16/h3-8H,9-11H2,1-2H3,(H,22,27)(H,23,25)
InChIKeyLOIUBMIAEMSGJP-UHFFFAOYSA-N
XLogP1.19
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate (CID 5205567) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=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] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
The InChIKey is LOIUBMIAEMSGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O8/c1-28-17-6-4-13(8-18(17)29-2)21(27)22-9-20(26)31-10-15(24)12-3-5-16-14(7-12)23-19(25)11-30-16/h3-8H,9-11H2,1-2H3,(H,22,27)(H,23,25).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate has a molecular weight of 428.40 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 5205567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).