5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide

C25H16F3N3O8 — CID 19465527

IUPAC5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
SMILESO=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C25H16F3N3O8/c26-25(27,28)15-2-1-3-20(10-15)38-22-12-16(11-18(13-22)31(35)36)29-24(32)23-9-8-21(39-23)14-37-19-6-4-17(5-7-19)30(33)34/h1-13H,14H2,(H,29,32)
InChIKeyWWJWSSIFUKHQMZ-UHFFFAOYSA-N
MW543.41 g/mol
LogP6.74
Rot. Bonds9

About 5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide

5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide (PubChem CID 19465527) has the molecular formula C25H16F3N3O8 and a molecular weight of 543.41 g/mol. Its IUPAC name is 5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
PubChem CID19465527
Molecular FormulaC25H16F3N3O8
Molecular Weight543.41 g/mol
Exact Mass543.09
IUPAC Name5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
SMILESO=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C25H16F3N3O8/c26-25(27,28)15-2-1-3-20(10-15)38-22-12-16(11-18(13-22)31(35)36)29-24(32)23-9-8-21(39-23)14-37-19-6-4-17(5-7-19)30(33)34/h1-13H,14H2,(H,29,32)
InChIKeyWWJWSSIFUKHQMZ-UHFFFAOYSA-N
XLogP6.74
TPSA146.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.41
LogP ≤ 56.74
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

5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19458779
5-[(2,5-dimethylphenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19452802
5-[(4-ethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446659
5-[(4-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19460940
5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19452444
N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide
CID 19454532
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19455492
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19446657
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19465298
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446177
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446179
5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446875

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide (CID 19465527) is 5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide is O=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?
The InChIKey is WWJWSSIFUKHQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O8/c26-25(27,28)15-2-1-3-20(10-15)38-22-12-16(11-18(13-22)31(35)36)29-24(32)23-9-8-21(39-23)14-37-19-6-4-17(5-7-19)30(33)34/h1-13H,14H2,(H,29,32).
What are the key properties of 5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?
5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide has a molecular weight of 543.41 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide is sourced from PubChem (CID 19465527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).