N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide

C20H14F4N2O6 — CID 19457263

IUPACN-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14F4N2O6/c1-2-30-10-3-5-14(15(7-10)26(28)29)25-20(27)16-6-4-11(32-16)9-31-19-17(23)12(21)8-13(22)18(19)24/h3-8H,2,9H2,1H3,(H,25,27)
InChIKeyJLZLYIIMJKFKQN-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.97
Rot. Bonds8

About N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide

N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19457263) has the molecular formula C20H14F4N2O6 and a molecular weight of 454.33 g/mol. Its IUPAC name is N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
PubChem CID19457263
Molecular FormulaC20H14F4N2O6
Molecular Weight454.33 g/mol
Exact Mass454.08
IUPAC NameN-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14F4N2O6/c1-2-30-10-3-5-14(15(7-10)26(28)29)25-20(27)16-6-4-11(32-16)9-31-19-17(23)12(21)8-13(22)18(19)24/h3-8H,2,9H2,1H3,(H,25,27)
InChIKeyJLZLYIIMJKFKQN-UHFFFAOYSA-N
XLogP4.97
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

N-(4-ethoxy-2-nitrophenyl)-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19413316
5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide
CID 19450848
N-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19448807
5-[(3-chlorophenoxy)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 19446107
5-[(4-acetylphenoxy)methyl]-N-(4-chloro-2-nitrophenyl)furan-2-carboxamide
CID 19455225
5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide
CID 19413374
N-ethyl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
CID 19457368
N-(2,3-dimethylphenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
CID 19457189
5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 19463925
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
N-propan-2-yl-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
CID 19457280
5-[(3-methoxyphenoxy)methyl]-N-(2-nitrophenyl)furan-2-carboxamide
CID 19412725

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide (CID 19457263) is N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide is CCOc1ccc(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is JLZLYIIMJKFKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N2O6/c1-2-30-10-3-5-14(15(7-10)26(28)29)25-20(27)16-6-4-11(32-16)9-31-19-17(23)12(21)8-13(22)18(19)24/h3-8H,2,9H2,1H3,(H,25,27).
What are the key properties of N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide?
N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 454.33 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19457263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).