ethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate

C17H17FN2O6 — CID 133347272

IUPACethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1N1CCOC(c2ccco2)C1
InChIInChI=1S/C17H17FN2O6/c1-2-24-17(21)12-8-11(20(22)23)9-13(18)16(12)19-5-7-26-15(10-19)14-4-3-6-25-14/h3-4,6,8-9,15H,2,5,7,10H2,1H3
InChIKeyMCWCWDQBOCNHRD-UHFFFAOYSA-N
MW364.33 g/mol
LogP3.08
Rot. Bonds5

About ethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate

ethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate (PubChem CID 133347272) has the molecular formula C17H17FN2O6 and a molecular weight of 364.33 g/mol. Its IUPAC name is ethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate
PubChem CID133347272
Molecular FormulaC17H17FN2O6
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Nameethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1N1CCOC(c2ccco2)C1
InChIInChI=1S/C17H17FN2O6/c1-2-24-17(21)12-8-11(20(22)23)9-13(18)16(12)19-5-7-26-15(10-19)14-4-3-6-25-14/h3-4,6,8-9,15H,2,5,7,10H2,1H3
InChIKeyMCWCWDQBOCNHRD-UHFFFAOYSA-N
XLogP3.08
TPSA95.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate (CID 133347272) is ethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])cc(F)c1N1CCOC(c2ccco2)C1.
What is the InChIKey of ethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate?
The InChIKey is MCWCWDQBOCNHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O6/c1-2-24-17(21)12-8-11(20(22)23)9-13(18)16(12)19-5-7-26-15(10-19)14-4-3-6-25-14/h3-4,6,8-9,15H,2,5,7,10H2,1H3.
What are the key properties of ethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate?
ethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate has a molecular weight of 364.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzoate is sourced from PubChem (CID 133347272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).