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

C26H19N3O5 — CID 4992311

IUPACN-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCCc1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)nc2c1
InChIInChI=1S/C26H19N3O5/c1-2-16-9-10-23-21(13-16)28-26(34-23)18-6-3-7-19(14-18)27-25(30)24-12-11-22(33-24)17-5-4-8-20(15-17)29(31)32/h3-15H,2H2,1H3,(H,27,30)
InChIKeyVEVYSYKYFNOSTB-UHFFFAOYSA-N
MW453.45 g/mol
LogP6.48
Rot. Bonds6

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

N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 4992311) has the molecular formula C26H19N3O5 and a molecular weight of 453.45 g/mol. Its IUPAC name is N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID4992311
Molecular FormulaC26H19N3O5
Molecular Weight453.45 g/mol
Exact Mass453.13
IUPAC NameN-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCCc1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)nc2c1
InChIInChI=1S/C26H19N3O5/c1-2-16-9-10-23-21(13-16)28-26(34-23)18-6-3-7-19(14-18)27-25(30)24-12-11-22(33-24)17-5-4-8-20(15-17)29(31)32/h3-15H,2H2,1H3,(H,27,30)
InChIKeyVEVYSYKYFNOSTB-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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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 4992311) is N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide is CCc1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c3)nc2c1.
What is the InChIKey of N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is VEVYSYKYFNOSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5/c1-2-16-9-10-23-21(13-16)28-26(34-23)18-6-3-7-19(14-18)27-25(30)24-12-11-22(33-24)17-5-4-8-20(15-17)29(31)32/h3-15H,2H2,1H3,(H,27,30).
What are the key properties of N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(3-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-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 4992311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).