[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate

C21H15ClN2O5 — CID 42963225

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate
SMILESO=C(COC(=O)c1ccc(-c2ccccc2)cc1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H15ClN2O5/c22-18-11-10-17(24(27)28)12-19(18)23-20(25)13-29-21(26)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12H,13H2,(H,23,25)
InChIKeyGGKUDBGYUKRIOB-UHFFFAOYSA-N
MW410.81 g/mol
LogP4.71
Rot. Bonds6

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate (PubChem CID 42963225) has the molecular formula C21H15ClN2O5 and a molecular weight of 410.81 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate
PubChem CID42963225
Molecular FormulaC21H15ClN2O5
Molecular Weight410.81 g/mol
Exact Mass410.07
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate
SMILESO=C(COC(=O)c1ccc(-c2ccccc2)cc1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H15ClN2O5/c22-18-11-10-17(24(27)28)12-19(18)23-20(25)13-29-21(26)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12H,13H2,(H,23,25)
InChIKeyGGKUDBGYUKRIOB-UHFFFAOYSA-N
XLogP4.71
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 54.71
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

N-(2-chloro-5-nitrophenyl)-2-(4-phenylphenyl)acetamide
CID 92556751
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
CID 7834952
N-(2-chloro-5-nitrophenyl)-4-phenylbenzamide
CID 5222418
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484661
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2541117
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
CID 4858479
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 26916479
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349904

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate (CID 42963225) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate is O=C(COC(=O)c1ccc(-c2ccccc2)cc1)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate?
The InChIKey is GGKUDBGYUKRIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O5/c22-18-11-10-17(24(27)28)12-19(18)23-20(25)13-29-21(26)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12H,13H2,(H,23,25).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate has a molecular weight of 410.81 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate is sourced from PubChem (CID 42963225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).