N-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide

C23H22N2O6 — CID 19448807

IUPACN-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
SMILESC=CCc1ccccc1OCc1ccc(C(=O)Nc2ccc(OCC)cc2[N+](=O)[O-])o1
InChIInChI=1S/C23H22N2O6/c1-3-7-16-8-5-6-9-21(16)30-15-18-11-13-22(31-18)23(26)24-19-12-10-17(29-4-2)14-20(19)25(27)28/h3,5-6,8-14H,1,4,7,15H2,2H3,(H,24,26)
InChIKeyVNLQTESHOFBEEQ-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.15
Rot. Bonds10

About N-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide

N-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19448807) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
PubChem CID19448807
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC NameN-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
SMILESC=CCc1ccccc1OCc1ccc(C(=O)Nc2ccc(OCC)cc2[N+](=O)[O-])o1
InChIInChI=1S/C23H22N2O6/c1-3-7-16-8-5-6-9-21(16)30-15-18-11-13-22(31-18)23(26)24-19-12-10-17(29-4-2)14-20(19)25(27)28/h3,5-6,8-14H,1,4,7,15H2,2H3,(H,24,26)
InChIKeyVNLQTESHOFBEEQ-UHFFFAOYSA-N
XLogP5.15
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19448726
N-(4-ethoxy-2-nitrophenyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
CID 19457263
N-(3-methoxyphenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19448770
N-phenyl-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19448799
5-[(3-chlorophenoxy)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 19446107
1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid
CID 19406103
5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 19463925
5-[(3-methoxyphenoxy)methyl]-N-(2-nitrophenyl)furan-2-carboxamide
CID 19412725
5-[(4-ethoxyphenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide
CID 19413374
N-(1-phenylpropyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19448810

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide (CID 19448807) is N-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide is C=CCc1ccccc1OCc1ccc(C(=O)Nc2ccc(OCC)cc2[N+](=O)[O-])o1.
What is the InChIKey of N-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?
The InChIKey is VNLQTESHOFBEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-3-7-16-8-5-6-9-21(16)30-15-18-11-13-22(31-18)23(26)24-19-12-10-17(29-4-2)14-20(19)25(27)28/h3,5-6,8-14H,1,4,7,15H2,2H3,(H,24,26).
What are the key properties of N-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide?
N-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 5.15, 10 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-prop-2-enylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19448807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).