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

C22H22N2O6 — CID 19450848

IUPAC5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc(COc3ccc(C)c(C)c3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H22N2O6/c1-4-28-17-7-9-19(20(12-17)24(26)27)23-22(25)21-10-8-18(30-21)13-29-16-6-5-14(2)15(3)11-16/h5-12H,4,13H2,1-3H3,(H,23,25)
InChIKeyHBZYSYCXSCYPRA-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.03
Rot. Bonds8

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

5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide (PubChem CID 19450848) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide
PubChem CID19450848
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc(COc3ccc(C)c(C)c3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H22N2O6/c1-4-28-17-7-9-19(20(12-17)24(26)27)23-22(25)21-10-8-18(30-21)13-29-16-6-5-14(2)15(3)11-16/h5-12H,4,13H2,1-3H3,(H,23,25)
InChIKeyHBZYSYCXSCYPRA-UHFFFAOYSA-N
XLogP5.03
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
CID 19457263
5-[(3-chlorophenoxy)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 19446107
N-(4-ethoxy-2-nitrophenyl)-3,4-dimethylbenzamide
CID 3375045
5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide
CID 19413374
N-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19448807
5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 19463925
N-ethyl-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461733
N-(1,3-dimethylpyrazol-4-yl)-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19346174
5-[(4-acetylphenoxy)methyl]-N-(4-chloro-2-nitrophenyl)furan-2-carboxamide
CID 19455225
5-[(4-chloro-3-methylphenoxy)methyl]-N-(2-chloro-5-nitrophenyl)furan-2-carboxamide
CID 19417030
5-[(3-methoxyphenoxy)methyl]-N-(2-nitrophenyl)furan-2-carboxamide
CID 19412725

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide (CID 19450848) is 5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for 5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide is CCOc1ccc(NC(=O)c2ccc(COc3ccc(C)c(C)c3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide?
The InChIKey is HBZYSYCXSCYPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-4-28-17-7-9-19(20(12-17)24(26)27)23-22(25)21-10-8-18(30-21)13-29-16-6-5-14(2)15(3)11-16/h5-12H,4,13H2,1-3H3,(H,23,25).
What are the key properties of 5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide?
5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 19450848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).