propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate

C19H20N2O6 — CID 8564217

IUPACpropan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate
SMILESCc1ccc(OCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-12(2)27-19(23)14-5-7-15(8-6-14)20-18(22)11-26-17-9-4-13(3)10-16(17)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyLZQTTYCDYGYHKV-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.49
Rot. Bonds7

About propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate

propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate (PubChem CID 8564217) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate
PubChem CID8564217
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Namepropan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate
SMILESCc1ccc(OCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-12(2)27-19(23)14-5-7-15(8-6-14)20-18(22)11-26-17-9-4-13(3)10-16(17)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyLZQTTYCDYGYHKV-UHFFFAOYSA-N
XLogP3.49
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.49
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-acetylphenyl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8559480
propan-2-yl 4-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 718367
methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122444
propan-2-yl 4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]benzoate
CID 19172386
propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
CID 7859404
N-(4-methoxy-3-nitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 17101923
N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide
CID 39952567
propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 19174873
ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
propan-2-yl 4-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoate
CID 720636
2-(4-methyl-2-nitrophenoxy)-N-(2,3,4-trifluorophenyl)acetamide
CID 8538741
2-(4-chloro-2-nitrophenoxy)-N-(4-chlorophenyl)acetamide
CID 7991150

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate (CID 8564217) is propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate is Cc1ccc(OCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate?
The InChIKey is LZQTTYCDYGYHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-12(2)27-19(23)14-5-7-15(8-6-14)20-18(22)11-26-17-9-4-13(3)10-16(17)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22).
What are the key properties of propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate?
propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate has a molecular weight of 372.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 8564217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).