[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate

C18H17ClN2O7 — CID 55416642

IUPAC[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)COc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O7/c1-11(28-17(22)10-27-13-5-3-12(19)4-6-13)18(23)20-15-8-7-14(26-2)9-16(15)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,23)
InChIKeyYHRONDUGBJLCQD-UHFFFAOYSA-N
MW408.79 g/mol
LogP3.21
Rot. Bonds8

About [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate

[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate (PubChem CID 55416642) has the molecular formula C18H17ClN2O7 and a molecular weight of 408.79 g/mol. Its IUPAC name is [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
PubChem CID55416642
Molecular FormulaC18H17ClN2O7
Molecular Weight408.79 g/mol
Exact Mass408.07
IUPAC Name[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)COc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O7/c1-11(28-17(22)10-27-13-5-3-12(19)4-6-13)18(23)20-15-8-7-14(26-2)9-16(15)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,23)
InChIKeyYHRONDUGBJLCQD-UHFFFAOYSA-N
XLogP3.21
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 53.21
H-Bond Donors ≤ 51
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

[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982646
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate
CID 55417011
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
CID 8570792
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 42985973
N-(4-methoxy-2-nitrophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 2915919
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770202
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764686
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 42969587
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999476
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 46617921
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728266
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631488

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate?
The IUPAC name of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate (CID 55416642) is [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate is COc1ccc(NC(=O)C(C)OC(=O)COc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate?
The InChIKey is YHRONDUGBJLCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O7/c1-11(28-17(22)10-27-13-5-3-12(19)4-6-13)18(23)20-15-8-7-14(26-2)9-16(15)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,23).
What are the key properties of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate?
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate has a molecular weight of 408.79 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 55416642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).