N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide

C26H19N3O5 — CID 1348898

IUPACN-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCCc1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)nc2c1
InChIInChI=1S/C26H19N3O5/c1-2-16-7-12-23-20(15-16)28-26(34-23)17-8-10-18(11-9-17)27-25(30)24-14-13-22(33-24)19-5-3-4-6-21(19)29(31)32/h3-15H,2H2,1H3,(H,27,30)
InChIKeyOHZMFOQCDJRQAW-UHFFFAOYSA-N
MW453.45 g/mol
LogP6.48
Rot. Bonds6

About N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 1348898) has the molecular formula C26H19N3O5 and a molecular weight of 453.45 g/mol. Its IUPAC name is N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
PubChem CID1348898
Molecular FormulaC26H19N3O5
Molecular Weight453.45 g/mol
Exact Mass453.13
IUPAC NameN-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCCc1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)nc2c1
InChIInChI=1S/C26H19N3O5/c1-2-16-7-12-23-20(15-16)28-26(34-23)17-8-10-18(11-9-17)27-25(30)24-14-13-22(33-24)19-5-3-4-6-21(19)29(31)32/h3-15H,2H2,1H3,(H,27,30)
InChIKeyOHZMFOQCDJRQAW-UHFFFAOYSA-N
XLogP6.48
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 56.48
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

N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 23937936
N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 135761000
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 1423465
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17115144
N-(4-acetamidophenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 17426635
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 4020168
N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17116941
ethyl 4-[[5-(2-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 1347194
N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17316683
N-[4-(1H-benzimidazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 4568237
N-(4-butan-2-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 23880882
5-(2-nitrophenyl)-N-(4-propan-2-ylphenyl)furan-2-carboxamide
CID 23877668

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 1348898) is N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is CCc1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)nc2c1.
What is the InChIKey of N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The InChIKey is OHZMFOQCDJRQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5/c1-2-16-7-12-23-20(15-16)28-26(34-23)17-8-10-18(11-9-17)27-25(30)24-14-13-22(33-24)19-5-3-4-6-21(19)29(31)32/h3-15H,2H2,1H3,(H,27,30).
What are the key properties of N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 1348898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).