[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

C20H19NO5 — CID 40712460

IUPAC[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCc1ccc(C(=O)COC(=O)C[C@H]2Oc3ccccc3NC2=O)c(C)c1
InChIInChI=1S/C20H19NO5/c1-12-7-8-14(13(2)9-12)16(22)11-25-19(23)10-18-20(24)21-15-5-3-4-6-17(15)26-18/h3-9,18H,10-11H2,1-2H3,(H,21,24)/t18-/m1/s1
InChIKeyYHOWXNDYBBHVQJ-GOSISDBHSA-N
MW353.37 g/mol
LogP2.82
Rot. Bonds5

About [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 40712460) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID40712460
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCc1ccc(C(=O)COC(=O)C[C@H]2Oc3ccccc3NC2=O)c(C)c1
InChIInChI=1S/C20H19NO5/c1-12-7-8-14(13(2)9-12)16(22)11-25-19(23)10-18-20(24)21-15-5-3-4-6-17(15)26-18/h3-9,18H,10-11H2,1-2H3,(H,21,24)/t18-/m1/s1
InChIKeyYHOWXNDYBBHVQJ-GOSISDBHSA-N
XLogP2.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate with MolForge

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Related Compounds

2-Naphthalenecarboxamide, N-(2-ethoxyphenyl)-
CID 78442
4-[(4-methylphenyl)carbonyl]-2-phenyl-2H-1,4-benzoxazin-3(4H)-one
CID 5157550
methyl 4-[(Z)-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene)methyl]benzoate
CID 24762081
2-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)amino]carbonyl}benzenecarboxylic acid
CID 3380263
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate
CID 4081703
N-(2-methoxyphenyl)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)oxy]acetamide
CID 7385118
ethyl 3-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetyl]amino}benzoate
CID 20881628
4-oxo-8-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]chromene-2-carboxylic acid
CID 13997664
3-{[(2,3,6-Trimethylphenoxy)acetyl]amino}benzoic acid
CID 731182
methyl 2-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]benzenecarboxylate
CID 1472757
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-ethylphenoxy)acetate
CID 2370662
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2,6-dimethylphenoxy)acetate
CID 2396297

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 40712460) is [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is Cc1ccc(C(=O)COC(=O)C[C@H]2Oc3ccccc3NC2=O)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is YHOWXNDYBBHVQJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19NO5/c1-12-7-8-14(13(2)9-12)16(22)11-25-19(23)10-18-20(24)21-15-5-3-4-6-17(15)26-18/h3-9,18H,10-11H2,1-2H3,(H,21,24)/t18-/m1/s1.
What are the key properties of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 353.37 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 40712460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).