[2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate

C19H19ClN2O5 — CID 18280240

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN2O5/c1-19(2,3)15-8-7-12(9-16(15)22(25)26)18(24)27-11-17(23)21-14-6-4-5-13(20)10-14/h4-10H,11H2,1-3H3,(H,21,23)
InChIKeyVFOQDKMVWWOTHU-UHFFFAOYSA-N
MW390.82 g/mol
LogP4.34
Rot. Bonds5

About [2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate

[2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate (PubChem CID 18280240) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate
PubChem CID18280240
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN2O5/c1-19(2,3)15-8-7-12(9-16(15)22(25)26)18(24)27-11-17(23)21-14-6-4-5-13(20)10-14/h4-10H,11H2,1-3H3,(H,21,23)
InChIKeyVFOQDKMVWWOTHU-UHFFFAOYSA-N
XLogP4.34
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622198
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2684862
[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520717
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891258
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622205
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781603
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622345
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7764899
[2-(4-chloroanilino)-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 18080333
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate
CID 7768132

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate (CID 18280240) is [2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate is CC(C)(C)c1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate?
The InChIKey is VFOQDKMVWWOTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-19(2,3)15-8-7-12(9-16(15)22(25)26)18(24)27-11-17(23)21-14-6-4-5-13(20)10-14/h4-10H,11H2,1-3H3,(H,21,23).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate?
[2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate has a molecular weight of 390.82 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate is sourced from PubChem (CID 18280240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).