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

C28H26N2O6 — CID 19446657

IUPACN-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
SMILESCCc1ccc(OCc2ccc(C(=O)Nc3cc(Oc4cc(C)cc(C)c4)cc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C28H26N2O6/c1-4-20-5-7-23(8-6-20)34-17-24-9-10-27(36-24)28(31)29-21-14-22(30(32)33)16-26(15-21)35-25-12-18(2)11-19(3)13-25/h5-16H,4,17H2,1-3H3,(H,29,31)
InChIKeyIYAHEFYOTSIAEZ-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.99
Rot. Bonds9

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

N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19446657) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
PubChem CID19446657
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC NameN-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
SMILESCCc1ccc(OCc2ccc(C(=O)Nc3cc(Oc4cc(C)cc(C)c4)cc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C28H26N2O6/c1-4-20-5-7-23(8-6-20)34-17-24-9-10-27(36-24)28(31)29-21-14-22(30(32)33)16-26(15-21)35-25-12-18(2)11-19(3)13-25/h5-16H,4,17H2,1-3H3,(H,29,31)
InChIKeyIYAHEFYOTSIAEZ-UHFFFAOYSA-N
XLogP6.99
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.99
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

5-[(4-ethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446659
5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19455278
5-[(4-ethylphenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)furan-2-carboxamide
CID 19446630
5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19417043
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
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446177
methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449047
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
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 N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide (CID 19446657) is N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide is CCc1ccc(OCc2ccc(C(=O)Nc3cc(Oc4cc(C)cc(C)c4)cc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide?
The InChIKey is IYAHEFYOTSIAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-4-20-5-7-23(8-6-20)34-17-24-9-10-27(36-24)28(31)29-21-14-22(30(32)33)16-26(15-21)35-25-12-18(2)11-19(3)13-25/h5-16H,4,17H2,1-3H3,(H,29,31).
What are the key properties of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide?
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 486.52 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19446657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).