N-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

C18H17N3O6 — CID 1204381

IUPACN-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(=C/c1ccco1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O6/c22-17(13-3-5-14(6-4-13)21(24)25)19-16(12-15-2-1-9-27-15)18(23)20-7-10-26-11-8-20/h1-6,9,12H,7-8,10-11H2,(H,19,22)/b16-12+
InChIKeyFRQUCQBNLSNGRX-FOWTUZBSSA-N
MW371.35 g/mol
LogP1.82
Rot. Bonds5

About N-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

N-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 1204381) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is N-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID1204381
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC NameN-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(=C/c1ccco1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O6/c22-17(13-3-5-14(6-4-13)21(24)25)19-16(12-15-2-1-9-27-15)18(23)20-7-10-26-11-8-20/h1-6,9,12H,7-8,10-11H2,(H,19,22)/b16-12+
InChIKeyFRQUCQBNLSNGRX-FOWTUZBSSA-N
XLogP1.82
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (CID 1204381) is N-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is O=C(N/C(=C/c1ccco1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is FRQUCQBNLSNGRX-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H17N3O6/c22-17(13-3-5-14(6-4-13)21(24)25)19-16(12-15-2-1-9-27-15)18(23)20-7-10-26-11-8-20/h1-6,9,12H,7-8,10-11H2,(H,19,22)/b16-12+.
What are the key properties of N-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
N-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 371.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 1204381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).