[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate

C23H19ClN2O5 — CID 18228536

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate
SMILESO=C(COC(=O)c1ccccc1CCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H19ClN2O5/c24-20-14-18(26(29)30)12-13-21(20)25-22(27)15-31-23(28)19-9-5-4-8-17(19)11-10-16-6-2-1-3-7-16/h1-9,12-14H,10-11,15H2,(H,25,27)
InChIKeyGEXBLPCSPDFUPK-UHFFFAOYSA-N
MW438.87 g/mol
LogP4.83
Rot. Bonds8

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate (PubChem CID 18228536) has the molecular formula C23H19ClN2O5 and a molecular weight of 438.87 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate
PubChem CID18228536
Molecular FormulaC23H19ClN2O5
Molecular Weight438.87 g/mol
Exact Mass438.10
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate
SMILESO=C(COC(=O)c1ccccc1CCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H19ClN2O5/c24-20-14-18(26(29)30)12-13-21(20)25-22(27)15-31-23(28)19-9-5-4-8-17(19)11-10-16-6-2-1-3-7-16/h1-9,12-14H,10-11,15H2,(H,25,27)
InChIKeyGEXBLPCSPDFUPK-UHFFFAOYSA-N
XLogP4.83
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.83
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-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066088
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7890850
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419100
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 40883240
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29483188
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537895

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate (CID 18228536) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate is O=C(COC(=O)c1ccccc1CCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate?
The InChIKey is GEXBLPCSPDFUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5/c24-20-14-18(26(29)30)12-13-21(20)25-22(27)15-31-23(28)19-9-5-4-8-17(19)11-10-16-6-2-1-3-7-16/h1-9,12-14H,10-11,15H2,(H,25,27).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate has a molecular weight of 438.87 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-phenylethyl)benzoate is sourced from PubChem (CID 18228536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).