ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate

C19H19FN2O6 — CID 24517769

IUPACethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NCCCOc2ccccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H19FN2O6/c1-2-27-19(24)14-10-13(11-15(12-14)22(25)26)18(23)21-8-5-9-28-17-7-4-3-6-16(17)20/h3-4,6-7,10-12H,2,5,8-9H2,1H3,(H,21,23)
InChIKeyXGBDEEDIEWZJSS-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.11
Rot. Bonds9

About ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate

ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate (PubChem CID 24517769) has the molecular formula C19H19FN2O6 and a molecular weight of 390.37 g/mol. Its IUPAC name is ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate
PubChem CID24517769
Molecular FormulaC19H19FN2O6
Molecular Weight390.37 g/mol
Exact Mass390.12
IUPAC Nameethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NCCCOc2ccccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H19FN2O6/c1-2-27-19(24)14-10-13(11-15(12-14)22(25)26)18(23)21-8-5-9-28-17-7-4-3-6-16(17)20/h3-4,6-7,10-12H,2,5,8-9H2,1H3,(H,21,23)
InChIKeyXGBDEEDIEWZJSS-UHFFFAOYSA-N
XLogP3.11
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.11
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 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate
CID 9022612
1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 3710842
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 43008403
ethyl 3-[(2,5-difluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26360798
N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane
CID 158874069
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate
CID 112836984
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
3-bromo-4-ethoxy-N-[3-(2-fluorophenoxy)propyl]-5-methoxybenzamide
CID 39482983
ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26363152

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate (CID 24517769) is ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NCCCOc2ccccc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate?
The InChIKey is XGBDEEDIEWZJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O6/c1-2-27-19(24)14-10-13(11-15(12-14)22(25)26)18(23)21-8-5-9-28-17-7-4-3-6-16(17)20/h3-4,6-7,10-12H,2,5,8-9H2,1H3,(H,21,23).
What are the key properties of ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate has a molecular weight of 390.37 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 24517769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).