[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate

C22H24ClN3O6 — CID 55734778

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C22H24ClN3O6/c1-15(27)24-13-7-3-6-10-20(28)32-21(16-8-4-2-5-9-16)22(29)25-19-12-11-17(26(30)31)14-18(19)23/h2,4-5,8-9,11-12,14,21H,3,6-7,10,13H2,1H3,(H,24,27)(H,25,29)
InChIKeyYFRZRVPKEIHPHH-UHFFFAOYSA-N
MW461.90 g/mol
LogP4.17
Rot. Bonds11

About [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate (PubChem CID 55734778) has the molecular formula C22H24ClN3O6 and a molecular weight of 461.90 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate
PubChem CID55734778
Molecular FormulaC22H24ClN3O6
Molecular Weight461.90 g/mol
Exact Mass461.14
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C22H24ClN3O6/c1-15(27)24-13-7-3-6-10-20(28)32-21(16-8-4-2-5-9-16)22(29)25-19-12-11-17(26(30)31)14-18(19)23/h2,4-5,8-9,11-12,14,21H,3,6-7,10,13H2,1H3,(H,24,27)(H,25,29)
InChIKeyYFRZRVPKEIHPHH-UHFFFAOYSA-N
XLogP4.17
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 42963264
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenyl)acetate
CID 43007850
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42970001
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 46538590
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 5146604
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7459023
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate
CID 24569584
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7796553
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 43012393
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate
CID 46796455
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 42524006

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate (CID 55734778) is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate is CC(=O)NCCCCCC(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate?
The InChIKey is YFRZRVPKEIHPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O6/c1-15(27)24-13-7-3-6-10-20(28)32-21(16-8-4-2-5-9-16)22(29)25-19-12-11-17(26(30)31)14-18(19)23/h2,4-5,8-9,11-12,14,21H,3,6-7,10,13H2,1H3,(H,24,27)(H,25,29).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate?
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate has a molecular weight of 461.90 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate is sourced from PubChem (CID 55734778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).