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

C28H24N2O7 — CID 19455278

IUPAC5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCC(=O)c1ccc(OCc2ccc(C(=O)Nc3cc(Oc4cc(C)cc(C)c4)cc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C28H24N2O7/c1-17-10-18(2)12-25(11-17)36-26-14-21(13-22(15-26)30(33)34)29-28(32)27-9-8-24(37-27)16-35-23-6-4-20(5-7-23)19(3)31/h4-15H,16H2,1-3H3,(H,29,32)
InChIKeyQEDIGLKCXSAWID-UHFFFAOYSA-N
MW500.51 g/mol
LogP6.63
Rot. Bonds9

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

5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19455278) has the molecular formula C28H24N2O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is 5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
PubChem CID19455278
Molecular FormulaC28H24N2O7
Molecular Weight500.51 g/mol
Exact Mass500.16
IUPAC Name5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCC(=O)c1ccc(OCc2ccc(C(=O)Nc3cc(Oc4cc(C)cc(C)c4)cc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C28H24N2O7/c1-17-10-18(2)12-25(11-17)36-26-14-21(13-22(15-26)30(33)34)29-28(32)27-9-8-24(37-27)16-35-23-6-4-20(5-7-23)19(3)31/h4-15H,16H2,1-3H3,(H,29,32)
InChIKeyQEDIGLKCXSAWID-UHFFFAOYSA-N
XLogP6.63
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 56.63
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19446657
5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19417043
5-[(4-ethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446659
N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide
CID 19454532
5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19458705
methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449047
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446177
5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19452444
5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446875
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448138
5-[(4-ethylphenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)furan-2-carboxamide
CID 19446630
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide
CID 19440040

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19455278) is 5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide is CC(=O)c1ccc(OCc2ccc(C(=O)Nc3cc(Oc4cc(C)cc(C)c4)cc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of 5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The InChIKey is QEDIGLKCXSAWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O7/c1-17-10-18(2)12-25(11-17)36-26-14-21(13-22(15-26)30(33)34)29-28(32)27-9-8-24(37-27)16-35-23-6-4-20(5-7-23)19(3)31/h4-15H,16H2,1-3H3,(H,29,32).
What are the key properties of 5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 500.51 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19455278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).