[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate

C18H17N3O8 — CID 4570787

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N3O8/c1-10-15(20(24)25)8-12(9-16(10)21(26)27)18(23)29-11(2)17(22)19-13-4-6-14(28-3)7-5-13/h4-9,11H,1-3H3,(H,19,22)
InChIKeyPWQNVYVNZQEKJB-UHFFFAOYSA-N
MW403.35 g/mol
LogP3.00
Rot. Bonds7

About [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate (PubChem CID 4570787) has the molecular formula C18H17N3O8 and a molecular weight of 403.35 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
PubChem CID4570787
Molecular FormulaC18H17N3O8
Molecular Weight403.35 g/mol
Exact Mass403.10
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N3O8/c1-10-15(20(24)25)8-12(9-16(10)21(26)27)18(23)29-11(2)17(22)19-13-4-6-14(28-3)7-5-13/h4-9,11H,1-3H3,(H,19,22)
InChIKeyPWQNVYVNZQEKJB-UHFFFAOYSA-N
XLogP3.00
TPSA150.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 53.00
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'}

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 7709474
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 3282059
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 43015349
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785878
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 2365218
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473840
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7725908
(4-methoxyphenyl) 4-methyl-3,5-dinitrobenzoate
CID 19181372
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257267
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 55420626
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650639
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate
CID 16797060

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate (CID 4570787) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate is COc1ccc(NC(=O)C(C)OC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate?
The InChIKey is PWQNVYVNZQEKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O8/c1-10-15(20(24)25)8-12(9-16(10)21(26)27)18(23)29-11(2)17(22)19-13-4-6-14(28-3)7-5-13/h4-9,11H,1-3H3,(H,19,22).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate has a molecular weight of 403.35 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate is sourced from PubChem (CID 4570787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).