[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate

C23H15ClN2O8 — CID 29219624

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3ccc(Oc4ccc(Cl)cc4[N+](=O)[O-])cc3)cc2N1
InChIInChI=1S/C23H15ClN2O8/c24-15-4-8-21(18(10-15)26(30)31)34-16-5-1-13(2-6-16)23(29)33-11-19(27)14-3-7-20-17(9-14)25-22(28)12-32-20/h1-10H,11-12H2,(H,25,28)
InChIKeyQDUMEYJHZFGRGX-UHFFFAOYSA-N
MW482.83 g/mol
LogP4.41
Rot. Bonds7

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate (PubChem CID 29219624) has the molecular formula C23H15ClN2O8 and a molecular weight of 482.83 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
PubChem CID29219624
Molecular FormulaC23H15ClN2O8
Molecular Weight482.83 g/mol
Exact Mass482.05
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3ccc(Oc4ccc(Cl)cc4[N+](=O)[O-])cc3)cc2N1
InChIInChI=1S/C23H15ClN2O8/c24-15-4-8-21(18(10-15)26(30)31)34-16-5-1-13(2-6-16)23(29)33-11-19(27)14-3-7-20-17(9-14)25-22(28)12-32-20/h1-10H,11-12H2,(H,25,28)
InChIKeyQDUMEYJHZFGRGX-UHFFFAOYSA-N
XLogP4.41
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.83
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate
CID 30122529
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581235
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581243
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-ethoxy-4-propoxybenzoate
CID 2644929
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 3552776
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618909
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 42971500
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 29395314

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate (CID 29219624) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate is O=C1COc2ccc(C(=O)COC(=O)c3ccc(Oc4ccc(Cl)cc4[N+](=O)[O-])cc3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The InChIKey is QDUMEYJHZFGRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O8/c24-15-4-8-21(18(10-15)26(30)31)34-16-5-1-13(2-6-16)23(29)33-11-19(27)14-3-7-20-17(9-14)25-22(28)12-32-20/h1-10H,11-12H2,(H,25,28).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate has a molecular weight of 482.83 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 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] 4-(4-chloro-2-nitrophenoxy)benzoate is sourced from PubChem (CID 29219624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).