propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate

C18H18N2O6 — CID 4501659

IUPACpropyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O6/c1-2-11-25-18(22)13-3-5-14(6-4-13)19-17(21)12-26-16-9-7-15(8-10-16)20(23)24/h3-10H,2,11-12H2,1H3,(H,19,21)
InChIKeyYWWYDWOBAYAKAC-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.18
Rot. Bonds8

About propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate

propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate (PubChem CID 4501659) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
PubChem CID4501659
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Namepropyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O6/c1-2-11-25-18(22)13-3-5-14(6-4-13)19-17(21)12-26-16-9-7-15(8-10-16)20(23)24/h3-10H,2,11-12H2,1H3,(H,19,21)
InChIKeyYWWYDWOBAYAKAC-UHFFFAOYSA-N
XLogP3.18
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.18
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

2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N-(4-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
CID 9395370
propyl 4-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 2274683
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846
4-[2-(4-nitroanilino)-2-oxoethoxy]-N-(4-nitrophenyl)benzamide
CID 10646566
propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4951438
ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate
CID 142721835
propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate
CID 4951235
butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
CID 9084232
ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate
CID 7865514
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556829

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate (CID 4501659) is propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate?
The InChIKey is YWWYDWOBAYAKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-2-11-25-18(22)13-3-5-14(6-4-13)19-17(21)12-26-16-9-7-15(8-10-16)20(23)24/h3-10H,2,11-12H2,1H3,(H,19,21).
What are the key properties of propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate?
propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate has a molecular weight of 358.35 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 4501659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).