[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate

C17H14Cl2N2O6 — CID 7862773

IUPAC[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O6/c1-9(27-17(23)12-5-3-10(18)7-13(12)19)16(22)20-14-8-11(21(24)25)4-6-15(14)26-2/h3-9H,1-2H3,(H,20,22)/t9-/m1/s1
InChIKeyWHSKKXKGWMQQHQ-SECBINFHSA-N
MW413.21 g/mol
LogP4.09
Rot. Bonds6

About [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate (PubChem CID 7862773) has the molecular formula C17H14Cl2N2O6 and a molecular weight of 413.21 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
PubChem CID7862773
Molecular FormulaC17H14Cl2N2O6
Molecular Weight413.21 g/mol
Exact Mass412.02
IUPAC Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O6/c1-9(27-17(23)12-5-3-10(18)7-13(12)19)16(22)20-14-8-11(21(24)25)4-6-15(14)26-2/h3-9H,1-2H3,(H,20,22)/t9-/m1/s1
InChIKeyWHSKKXKGWMQQHQ-SECBINFHSA-N
XLogP4.09
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.21
LogP ≤ 54.09
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'}

Analyze [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 40786634
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8509220
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 2628202
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608689
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604200
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42963237
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55422950
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658427
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702405
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515081

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate (CID 7862773) is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
The InChIKey is WHSKKXKGWMQQHQ-SECBINFHSA-N. The full InChI is InChI=1S/C17H14Cl2N2O6/c1-9(27-17(23)12-5-3-10(18)7-13(12)19)16(22)20-14-8-11(21(24)25)4-6-15(14)26-2/h3-9H,1-2H3,(H,20,22)/t9-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate has a molecular weight of 413.21 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 7862773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).