[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate

C22H26N2O7 — CID 16797060

IUPAC[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate
SMILESCOc1cc(NC(=O)C(C)OC(=O)c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)cc(OC)c1
InChIInChI=1S/C22H26N2O7/c1-13(20(25)23-15-10-16(29-5)12-17(11-15)30-6)31-21(26)14-7-8-18(22(2,3)4)19(9-14)24(27)28/h7-13H,1-6H3,(H,23,25)
InChIKeyKRQFPBVSCFGWPR-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.09
Rot. Bonds7

About [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate

[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate (PubChem CID 16797060) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate
PubChem CID16797060
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate
SMILESCOc1cc(NC(=O)C(C)OC(=O)c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)cc(OC)c1
InChIInChI=1S/C22H26N2O7/c1-13(20(25)23-15-10-16(29-5)12-17(11-15)30-6)31-21(26)14-7-8-18(22(2,3)4)19(9-14)24(27)28/h7-13H,1-6H3,(H,23,25)
InChIKeyKRQFPBVSCFGWPR-UHFFFAOYSA-N
XLogP4.09
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
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-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 3282059
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 4570787
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785878
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473790
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261886
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785882
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306389
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7725908
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473840
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 2365218

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate?
The IUPAC name of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate (CID 16797060) is [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate.
What is the SMILES notation for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate?
The canonical SMILES for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate is COc1cc(NC(=O)C(C)OC(=O)c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)cc(OC)c1.
What is the InChIKey of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate?
The InChIKey is KRQFPBVSCFGWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-13(20(25)23-15-10-16(29-5)12-17(11-15)30-6)31-21(26)14-7-8-18(22(2,3)4)19(9-14)24(27)28/h7-13H,1-6H3,(H,23,25).
What are the key properties of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate?
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate has a molecular weight of 430.46 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate is sourced from PubChem (CID 16797060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).