[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate

C18H17ClN2O7 — CID 8867717

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O7/c1-11(28-14-6-3-12(19)4-7-14)18(23)27-10-17(22)20-15-9-13(21(24)25)5-8-16(15)26-2/h3-9,11H,10H2,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyGOPBIWJEXHRVOF-LLVKDONJSA-N
MW408.79 g/mol
LogP3.21
Rot. Bonds8

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate (PubChem CID 8867717) has the molecular formula C18H17ClN2O7 and a molecular weight of 408.79 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
PubChem CID8867717
Molecular FormulaC18H17ClN2O7
Molecular Weight408.79 g/mol
Exact Mass408.07
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O7/c1-11(28-14-6-3-12(19)4-7-14)18(23)27-10-17(22)20-15-9-13(21(24)25)5-8-16(15)26-2/h3-9,11H,10H2,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyGOPBIWJEXHRVOF-LLVKDONJSA-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

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867861
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 46509958
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984294
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632230
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770646
2-(2-aminoethoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 79464169
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8791367
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 8002328
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357343

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate (CID 8867717) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate?
The InChIKey is GOPBIWJEXHRVOF-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17ClN2O7/c1-11(28-14-6-3-12(19)4-7-14)18(23)27-10-17(22)20-15-9-13(21(24)25)5-8-16(15)26-2/h3-9,11H,10H2,1-2H3,(H,20,22)/t11-/m1/s1.
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate 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 [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 8867717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).