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

C20H15N3O5 — CID 1270329

IUPACN-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCCc1ccc2oc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])o4)c3)nc2c1
InChIInChI=1S/C20H15N3O5/c1-2-12-6-7-16-15(10-12)22-20(28-16)13-4-3-5-14(11-13)21-19(24)17-8-9-18(27-17)23(25)26/h3-11H,2H2,1H3,(H,21,24)
InChIKeyUIQRZGLZDWPCJR-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.81
Rot. Bonds5

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

N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 1270329) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID1270329
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC NameN-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCCc1ccc2oc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])o4)c3)nc2c1
InChIInChI=1S/C20H15N3O5/c1-2-12-6-7-16-15(10-12)22-20(28-16)13-4-3-5-14(11-13)21-19(24)17-8-9-18(27-17)23(25)26/h3-11H,2H2,1H3,(H,21,24)
InChIKeyUIQRZGLZDWPCJR-UHFFFAOYSA-N
XLogP4.81
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.81
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-nitrofuran-2-carboxamide?
The IUPAC name of N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide (CID 1270329) is N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide is CCc1ccc2oc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])o4)c3)nc2c1.
What is the InChIKey of N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is UIQRZGLZDWPCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-2-12-6-7-16-15(10-12)22-20(28-16)13-4-3-5-14(11-13)21-19(24)17-8-9-18(27-17)23(25)26/h3-11H,2H2,1H3,(H,21,24).
What are the key properties of N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide?
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 377.36 g/mol, XLogP of 4.81, 5 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-nitrofuran-2-carboxamide is sourced from PubChem (CID 1270329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).