[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate

C24H20ClN3O7 — CID 42970001

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate
SMILESCOc1ccccc1C(=O)NCC(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C24H20ClN3O7/c1-34-20-10-6-5-9-17(20)23(30)26-14-21(29)35-22(15-7-3-2-4-8-15)24(31)27-19-12-11-16(28(32)33)13-18(19)25/h2-13,22H,14H2,1H3,(H,26,30)(H,27,31)
InChIKeyXQSBJBCBHWMPJB-UHFFFAOYSA-N
MW497.89 g/mol
LogP3.91
Rot. Bonds9

About [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate (PubChem CID 42970001) has the molecular formula C24H20ClN3O7 and a molecular weight of 497.89 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate
PubChem CID42970001
Molecular FormulaC24H20ClN3O7
Molecular Weight497.89 g/mol
Exact Mass497.10
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate
SMILESCOc1ccccc1C(=O)NCC(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C24H20ClN3O7/c1-34-20-10-6-5-9-17(20)23(30)26-14-21(29)35-22(15-7-3-2-4-8-15)24(31)27-19-12-11-16(28(32)33)13-18(19)25/h2-13,22H,14H2,1H3,(H,26,30)(H,27,31)
InChIKeyXQSBJBCBHWMPJB-UHFFFAOYSA-N
XLogP3.91
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.89
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenyl)acetate
CID 43007850
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 42963264
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7796553
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 42963726
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate
CID 46796455
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate
CID 55734778
[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-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 42963715
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 46790575

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate (CID 42970001) is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate is COc1ccccc1C(=O)NCC(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate?
The InChIKey is XQSBJBCBHWMPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O7/c1-34-20-10-6-5-9-17(20)23(30)26-14-21(29)35-22(15-7-3-2-4-8-15)24(31)27-19-12-11-16(28(32)33)13-18(19)25/h2-13,22H,14H2,1H3,(H,26,30)(H,27,31).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate?
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate has a molecular weight of 497.89 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 42970001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).