5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide

C21H19N3O8 — CID 19413374

IUPAC5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide
SMILESCCOc1ccc(OCc2ccc(C(=O)Nc3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C21H19N3O8/c1-3-30-15-4-6-16(7-5-15)31-12-17-8-9-20(32-17)21(25)22-14-10-18(23(26)27)13(2)19(11-14)24(28)29/h4-11H,3,12H2,1-2H3,(H,22,25)
InChIKeyLIDLYALEBXTASV-UHFFFAOYSA-N
MW441.40 g/mol
LogP4.63
Rot. Bonds9

About 5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide

5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide (PubChem CID 19413374) has the molecular formula C21H19N3O8 and a molecular weight of 441.40 g/mol. Its IUPAC name is 5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide
PubChem CID19413374
Molecular FormulaC21H19N3O8
Molecular Weight441.40 g/mol
Exact Mass441.12
IUPAC Name5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide
SMILESCCOc1ccc(OCc2ccc(C(=O)Nc3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C21H19N3O8/c1-3-30-15-4-6-16(7-5-15)31-12-17-8-9-20(32-17)21(25)22-14-10-18(23(26)27)13(2)19(11-14)24(28)29/h4-11H,3,12H2,1-2H3,(H,22,25)
InChIKeyLIDLYALEBXTASV-UHFFFAOYSA-N
XLogP4.63
TPSA146.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(2,4-difluorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide
CID 19453273
5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide
CID 19450848
N-(4-fluoro-3-nitrophenyl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 36705158
5-[(4-ethylphenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)furan-2-carboxamide
CID 19446630
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19446657
N-(4-ethoxyphenyl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19446544
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 26774462
5-[(4-ethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446659
N-ethyl-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461733
5-[(4-ethoxyphenoxy)methyl]furan-2-carbohydrazide
CID 5104781
N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
CID 19457263

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide (CID 19413374) is 5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide is CCOc1ccc(OCc2ccc(C(=O)Nc3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of 5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide?
The InChIKey is LIDLYALEBXTASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O8/c1-3-30-15-4-6-16(7-5-15)31-12-17-8-9-20(32-17)21(25)22-14-10-18(23(26)27)13(2)19(11-14)24(28)29/h4-11H,3,12H2,1-2H3,(H,22,25).
What are the key properties of 5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide?
5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide has a molecular weight of 441.40 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 19413374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).