[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

C19H16Cl2N2O6 — CID 42982960

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2N2O6/c20-14-3-1-12(9-15(14)21)18(24)11-29-19(25)13-2-4-16(17(10-13)23(26)27)22-5-7-28-8-6-22/h1-4,9-10H,5-8,11H2
InChIKeyRRVDXURSZMXJAP-UHFFFAOYSA-N
MW439.25 g/mol
LogP3.78
Rot. Bonds6

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 42982960) has the molecular formula C19H16Cl2N2O6 and a molecular weight of 439.25 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID42982960
Molecular FormulaC19H16Cl2N2O6
Molecular Weight439.25 g/mol
Exact Mass438.04
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2N2O6/c20-14-3-1-12(9-15(14)21)18(24)11-29-19(25)13-2-4-16(17(10-13)23(26)27)22-5-7-28-8-6-22/h1-4,9-10H,5-8,11H2
InChIKeyRRVDXURSZMXJAP-UHFFFAOYSA-N
XLogP3.78
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.25
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780819
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378437
(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 7890013
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 3267336
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 1332742
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 16605188
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 29169236
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780879
(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 4812655
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
[2-(cyclohexylamino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378611

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (CID 42982960) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is RRVDXURSZMXJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O6/c20-14-3-1-12(9-15(14)21)18(24)11-29-19(25)13-2-4-16(17(10-13)23(26)27)22-5-7-28-8-6-22/h1-4,9-10H,5-8,11H2.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 439.25 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 42982960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).