methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate

C17H15ClN2O6 — CID 7695259

IUPACmethyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15ClN2O6/c1-25-17(22)8-11-2-5-13(6-3-11)26-10-16(21)19-12-4-7-14(18)15(9-12)20(23)24/h2-7,9H,8,10H2,1H3,(H,19,21)
InChIKeyLAEMHQHCPHFMRW-UHFFFAOYSA-N
MW378.77 g/mol
LogP2.98
Rot. Bonds7

About methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate

methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate (PubChem CID 7695259) has the molecular formula C17H15ClN2O6 and a molecular weight of 378.77 g/mol. Its IUPAC name is methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate
PubChem CID7695259
Molecular FormulaC17H15ClN2O6
Molecular Weight378.77 g/mol
Exact Mass378.06
IUPAC Namemethyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15ClN2O6/c1-25-17(22)8-11-2-5-13(6-3-11)26-10-16(21)19-12-4-7-14(18)15(9-12)20(23)24/h2-7,9H,8,10H2,1H3,(H,19,21)
InChIKeyLAEMHQHCPHFMRW-UHFFFAOYSA-N
XLogP2.98
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-chloro-3-nitrophenyl)-2-(4-propylphenoxy)acetamide
CID 19173108
N-(4-chloro-3-nitrophenyl)-2-(4-iodophenoxy)acetamide
CID 35987063
N-(4-chloro-3-nitrophenyl)-2-(3,4-difluorophenoxy)acetamide
CID 7707047
N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19173109
methyl 2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]acetate
CID 7695186
N-(4-chloro-3-nitrophenyl)-3-(4-ethylphenoxy)propanamide
CID 108807182
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573629
N-(4-chloro-3-nitrophenyl)-2-(2-methoxyethoxy)acetamide
CID 103606725
methyl 2-[4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]phenyl]acetate
CID 7695230
N-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 3319160
methyl 2-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]acetate
CID 7695236
N-(4-amino-3-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 23464321

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate (CID 7695259) is methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate is COC(=O)Cc1ccc(OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate?
The InChIKey is LAEMHQHCPHFMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6/c1-25-17(22)8-11-2-5-13(6-3-11)26-10-16(21)19-12-4-7-14(18)15(9-12)20(23)24/h2-7,9H,8,10H2,1H3,(H,19,21).
What are the key properties of methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate?
methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate has a molecular weight of 378.77 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate is sourced from PubChem (CID 7695259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).