ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate

C19H20N2O6 — CID 89048060

IUPACethyl 4-(2-benzamido-5-nitrophenoxy)butanoate
SMILESCCOC(=O)CCCOc1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1
InChIInChI=1S/C19H20N2O6/c1-2-26-18(22)9-6-12-27-17-13-15(21(24)25)10-11-16(17)20-19(23)14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,20,23)
InChIKeyYXXJZRXIFMBLGK-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.57
Rot. Bonds9

About ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate

ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate (PubChem CID 89048060) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-benzamido-5-nitrophenoxy)butanoate
PubChem CID89048060
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Nameethyl 4-(2-benzamido-5-nitrophenoxy)butanoate
SMILESCCOC(=O)CCCOc1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1
InChIInChI=1S/C19H20N2O6/c1-2-26-18(22)9-6-12-27-17-13-15(21(24)25)10-11-16(17)20-19(23)14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,20,23)
InChIKeyYXXJZRXIFMBLGK-UHFFFAOYSA-N
XLogP3.57
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate
CID 54091213
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
N-(4-methyl-2-phenylmethoxyphenyl)-4-nitrobenzamide
CID 22010922
N-(2-methyl-4-nitrophenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952704
N-(2-methoxy-4-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 2954646
4-(5-amino-2-benzamidophenoxy)butanoic acid
CID 59419070
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 19170787
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate
CID 59442402
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one
CID 116692074

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate?
The IUPAC name of ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate (CID 89048060) is ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate.
What is the SMILES notation for ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate?
The canonical SMILES for ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate is CCOC(=O)CCCOc1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1.
What is the InChIKey of ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate?
The InChIKey is YXXJZRXIFMBLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-2-26-18(22)9-6-12-27-17-13-15(21(24)25)10-11-16(17)20-19(23)14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,20,23).
What are the key properties of ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate?
ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate has a molecular weight of 372.38 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-benzamido-5-nitrophenoxy)butanoate is sourced from PubChem (CID 89048060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).