(4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate

C18H18N2O7 — CID 19195677

IUPAC(4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
SMILESCOc1ccc(OCC(=O)NCCC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O7/c1-25-14-6-8-15(9-7-14)26-12-17(21)19-11-10-18(22)27-16-4-2-13(3-5-16)20(23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyWCHWYOKZXQQJKQ-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.09
Rot. Bonds9

About (4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate

(4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate (PubChem CID 19195677) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is (4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
PubChem CID19195677
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name(4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
SMILESCOc1ccc(OCC(=O)NCCC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O7/c1-25-14-6-8-15(9-7-14)26-12-17(21)19-11-10-18(22)27-16-4-2-13(3-5-16)20(23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyWCHWYOKZXQQJKQ-UHFFFAOYSA-N
XLogP2.09
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.09
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(4-nitrophenoxy)acetyl]amino]propanamide
CID 3757561
N-(2-acetamidoethyl)-2-(4-nitrophenoxy)acetamide
CID 41161661
N-(3-hydroxypropyl)-2-(4-nitrophenoxy)acetamide
CID 43391408
N-(6-hydroxyhexyl)-2-(4-nitrophenoxy)acetamide
CID 103919606
N-(3-ethoxypropyl)-2-(4-nitrophenoxy)acetamide
CID 27680554
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
(4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 8763778
N-(3-hydroxypentyl)-2-(4-nitrophenoxy)acetamide
CID 115703818
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
N'-[2-(4-nitrophenoxy)acetyl]butanehydrazide
CID 3510439
N-[2-(4-nitrophenyl)ethyl]-2-phenoxyacetamide
CID 19166772
N-[4-(4-chlorophenoxy)butyl]-2-(4-nitrophenoxy)acetamide
CID 24552477

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate?
The IUPAC name of (4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate (CID 19195677) is (4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate.
What is the SMILES notation for (4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate?
The canonical SMILES for (4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate is COc1ccc(OCC(=O)NCCC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate?
The InChIKey is WCHWYOKZXQQJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-25-14-6-8-15(9-7-14)26-12-17(21)19-11-10-18(22)27-16-4-2-13(3-5-16)20(23)24/h2-9H,10-12H2,1H3,(H,19,21).
What are the key properties of (4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate?
(4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate has a molecular weight of 374.35 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate is sourced from PubChem (CID 19195677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).