[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate

C24H21N3O8 — CID 42012447

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
SMILESCOc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21N3O8/c1-33-19-11-12-20(21(13-19)27(31)32)26-22(28)15-34-23(29)14-25-24(30)16-7-9-18(10-8-16)35-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,25,30)(H,26,28)
InChIKeyZHGWHZYMYJPWJM-UHFFFAOYSA-N
MW479.45 g/mol
LogP3.31
Rot. Bonds10

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate (PubChem CID 42012447) has the molecular formula C24H21N3O8 and a molecular weight of 479.45 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
PubChem CID42012447
Molecular FormulaC24H21N3O8
Molecular Weight479.45 g/mol
Exact Mass479.13
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
SMILESCOc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21N3O8/c1-33-19-11-12-20(21(13-19)27(31)32)26-22(28)15-34-23(29)14-25-24(30)16-7-9-18(10-8-16)35-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,25,30)(H,26,28)
InChIKeyZHGWHZYMYJPWJM-UHFFFAOYSA-N
XLogP3.31
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 3390113
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7729363
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310803
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 35643288
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233372
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 2355966
N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide
CID 31983699
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 2367160
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8671882

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate (CID 42012447) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate is COc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate?
The InChIKey is ZHGWHZYMYJPWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O8/c1-33-19-11-12-20(21(13-19)27(31)32)26-22(28)15-34-23(29)14-25-24(30)16-7-9-18(10-8-16)35-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,25,30)(H,26,28).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate has a molecular weight of 479.45 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate is sourced from PubChem (CID 42012447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).