N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide

C25H19N5O5 — CID 3127974

IUPACN-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)cc3n2)cc1
InChIInChI=1S/C25H19N5O5/c1-2-34-20-10-8-18(9-11-20)29-27-21-12-5-17(15-22(21)28-29)26-25(31)24-14-13-23(35-24)16-3-6-19(7-4-16)30(32)33/h3-15H,2H2,1H3,(H,26,31)
InChIKeyUVMVAGYQGAIVFI-UHFFFAOYSA-N
MW469.46 g/mol
LogP5.24
Rot. Bonds7

About N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide

N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide (PubChem CID 3127974) has the molecular formula C25H19N5O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide
PubChem CID3127974
Molecular FormulaC25H19N5O5
Molecular Weight469.46 g/mol
Exact Mass469.14
IUPAC NameN-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)cc3n2)cc1
InChIInChI=1S/C25H19N5O5/c1-2-34-20-10-8-18(9-11-20)29-27-21-12-5-17(15-22(21)28-29)26-25(31)24-14-13-23(35-24)16-3-6-19(7-4-16)30(32)33/h3-15H,2H2,1H3,(H,26,31)
InChIKeyUVMVAGYQGAIVFI-UHFFFAOYSA-N
XLogP5.24
TPSA125.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 55.24
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

N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-iodofuran-2-carboxamide
CID 4550875
N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 17219884
5-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
CID 3563784
ethyl 4-[5-[(2-phenylbenzotriazol-5-yl)carbamoyl]furan-2-yl]benzoate
CID 1491630
2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
CID 5217163
5-(2-nitrophenyl)-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide
CID 17219688
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)furan-2-carboxamide
CID 4002543
5-(4-chlorophenyl)-N-(4-ethoxyphenyl)furan-2-carboxamide
CID 1490282
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 17219939
N-(3-benzamidophenyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 3127976
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]naphthalene-2-carboxamide
CID 15993722

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide (CID 3127974) is N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide is CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide?
The InChIKey is UVMVAGYQGAIVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O5/c1-2-34-20-10-8-18(9-11-20)29-27-21-12-5-17(15-22(21)28-29)26-25(31)24-14-13-23(35-24)16-3-6-19(7-4-16)30(32)33/h3-15H,2H2,1H3,(H,26,31).
What are the key properties of N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide?
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 3127974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).