[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C23H23ClN2O7 — CID 55313957

IUPAC[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCC1CN(C(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C23H23ClN2O7/c1-13-11-25(12-14(2)32-13)22(28)15(3)33-23(29)18-7-5-4-6-17(18)21(27)16-8-9-19(24)20(10-16)26(30)31/h4-10,13-15H,11-12H2,1-3H3
InChIKeySPMPIGCQWUAOOQ-UHFFFAOYSA-N
MW474.90 g/mol
LogP3.66
Rot. Bonds6

About [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 55313957) has the molecular formula C23H23ClN2O7 and a molecular weight of 474.90 g/mol. Its IUPAC name is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID55313957
Molecular FormulaC23H23ClN2O7
Molecular Weight474.90 g/mol
Exact Mass474.12
IUPAC Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCC1CN(C(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C23H23ClN2O7/c1-13-11-25(12-14(2)32-13)22(28)15(3)33-23(29)18-7-5-4-6-17(18)21(27)16-8-9-19(24)20(10-16)26(30)31/h4-10,13-15H,11-12H2,1-3H3
InChIKeySPMPIGCQWUAOOQ-UHFFFAOYSA-N
XLogP3.66
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 53.66
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

[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 3955740
[(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2616815
[1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 46620221
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 4643672
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7765022
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 55319792
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7765003
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2122560
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18079015
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790142
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 55316324
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 55322802

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 55313957) is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate is CC1CN(C(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC(C)O1.
What is the InChIKey of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is SPMPIGCQWUAOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O7/c1-13-11-25(12-14(2)32-13)22(28)15(3)33-23(29)18-7-5-4-6-17(18)21(27)16-8-9-19(24)20(10-16)26(30)31/h4-10,13-15H,11-12H2,1-3H3.
What are the key properties of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 474.90 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 55313957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).