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

C20H18N2O7 — CID 4140169

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-methoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C20H18N2O7/c1-27-14-5-2-12(3-6-14)20(26)21-9-19(25)29-10-16(23)13-4-7-17-15(8-13)22-18(24)11-28-17/h2-8H,9-11H2,1H3,(H,21,26)(H,22,24)
InChIKeyNIMOJQVBEITANP-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.18
Rot. Bonds7

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

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-methoxybenzoyl)amino]acetate (PubChem CID 4140169) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-methoxybenzoyl)amino]acetate
PubChem CID4140169
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-methoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C20H18N2O7/c1-27-14-5-2-12(3-6-14)20(26)21-9-19(25)29-10-16(23)13-4-7-17-15(8-13)22-18(24)11-28-17/h2-8H,9-11H2,1H3,(H,21,26)(H,22,24)
InChIKeyNIMOJQVBEITANP-UHFFFAOYSA-N
XLogP1.18
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(4-methoxybenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-methoxybenzoyl)amino]acetate (CID 4140169) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-methoxybenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-methoxybenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-methoxybenzoyl)amino]acetate?
The InChIKey is NIMOJQVBEITANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-27-14-5-2-12(3-6-14)20(26)21-9-19(25)29-10-16(23)13-4-7-17-15(8-13)22-18(24)11-28-17/h2-8H,9-11H2,1H3,(H,21,26)(H,22,24).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-methoxybenzoyl)amino]acetate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-methoxybenzoyl)amino]acetate has a molecular weight of 398.37 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 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] 2-[(4-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 4140169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).