[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C22H23ClN2O6 — CID 3904314

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C22H23ClN2O6/c1-13(2)24(14(3)4)20(26)12-31-22(28)17-8-6-5-7-16(17)21(27)15-9-10-18(23)19(11-15)25(29)30/h5-11,13-14H,12H2,1-4H3
InChIKeySVAKXJZYTKDMNY-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.28
Rot. Bonds8

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 3904314) has the molecular formula C22H23ClN2O6 and a molecular weight of 446.89 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID3904314
Molecular FormulaC22H23ClN2O6
Molecular Weight446.89 g/mol
Exact Mass446.12
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C22H23ClN2O6/c1-13(2)24(14(3)4)20(26)12-31-22(28)17-8-6-5-7-16(17)21(27)15-9-10-18(23)19(11-15)25(29)30/h5-11,13-14H,12H2,1-4H3
InChIKeySVAKXJZYTKDMNY-UHFFFAOYSA-N
XLogP4.28
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-Cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2350847
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2402478
[2-(Methylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2405263
[2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2405965
2-Oxo-2-(propylamino)ethyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2407399
[2-[Bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2454126
(2-Oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 4142008
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 4234768
[1-(4-Benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 16309139
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate
CID 2352039
[2-(Cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2391082
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2412928

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 3904314) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is CC(C)N(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is SVAKXJZYTKDMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O6/c1-13(2)24(14(3)4)20(26)12-31-22(28)17-8-6-5-7-16(17)21(27)15-9-10-18(23)19(11-15)25(29)30/h5-11,13-14H,12H2,1-4H3.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 446.89 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 3904314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).