[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

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Related Compounds

6-Acetyl-2H-1,4-benzoxazin-3(4H)-one
CID 3641956
6-[(2s)-4-(4-Fluorophenyl)-2-Methyl-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 71660626
6-[4-(2,4-Difluorophenyl)-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 72163477
N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 880692
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methoxybenzoate
CID 2122572
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-propanoylphenoxy)acetamide
CID 2542196
2-[(4-Ethoxyphenyl)amino]-2-oxoethyl 1,3-benzodioxole-5-carboxylate
CID 2556986
[2-(4-Fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580276
N-{2-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-methylphenyl}acetamide
CID 2728500
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] heptanoate
CID 4081703
N-(2-ethoxyphenyl)-3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 4791241

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).