3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate

C18H13FN2O6 — CID 37135950

IUPAC3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCc2cc(C#N)ccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13FN2O6/c1-2-26-17(22)12-6-13(8-15(7-12)21(24)25)18(23)27-10-14-5-11(9-20)3-4-16(14)19/h3-8H,2,10H2,1H3
InChIKeyUWGYRIVPWDFLCT-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.14
Rot. Bonds6

About 3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate

3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 37135950) has the molecular formula C18H13FN2O6 and a molecular weight of 372.31 g/mol. Its IUPAC name is 3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID37135950
Molecular FormulaC18H13FN2O6
Molecular Weight372.31 g/mol
Exact Mass372.08
IUPAC Name3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCc2cc(C#N)ccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13FN2O6/c1-2-26-17(22)12-6-13(8-15(7-12)21(24)25)18(23)27-10-14-5-11(9-20)3-4-16(14)19/h3-8H,2,10H2,1H3
InChIKeyUWGYRIVPWDFLCT-UHFFFAOYSA-N
XLogP3.14
TPSA119.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
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'}

Analyze 3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-cyano-2-fluorophenyl)methyl 3,4,5-triethoxybenzoate
CID 37136114
4-fluoro-3-[(2-methyl-4-nitrophenoxy)methyl]benzonitrile
CID 115766244
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423
(5-cyano-2-fluorophenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 37148270
(5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate
CID 55475194
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
(5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate
CID 17406508
ethyl 3-[(2,5-difluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26360798
1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
CID 91718301
ethyl 4-cyano-3-fluoro-5-nitrobenzoate
CID 134645242
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445

Frequently Asked Questions

What is the IUPAC name of 3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate (CID 37135950) is 3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate is CCOC(=O)c1cc(C(=O)OCc2cc(C#N)ccc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is UWGYRIVPWDFLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O6/c1-2-26-17(22)12-6-13(8-15(7-12)21(24)25)18(23)27-10-14-5-11(9-20)3-4-16(14)19/h3-8H,2,10H2,1H3.
What are the key properties of 3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 372.31 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(5-cyano-2-fluorophenyl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 37135950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).