4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C25H23N3O6 — CID 1087351

IUPAC4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H23N3O6/c1-17-2-4-19(5-3-17)24(29)26-22(25(30)27-12-14-33-15-13-27)16-21-10-11-23(34-21)18-6-8-20(9-7-18)28(31)32/h2-11,16H,12-15H2,1H3,(H,26,29)
InChIKeyLCZCNPSBVPDOEP-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.79
Rot. Bonds6

About 4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1087351) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is 4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID1087351
Molecular FormulaC25H23N3O6
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H23N3O6/c1-17-2-4-19(5-3-17)24(29)26-22(25(30)27-12-14-33-15-13-27)16-21-10-11-23(34-21)18-6-8-20(9-7-18)28(31)32/h2-11,16H,12-15H2,1H3,(H,26,29)
InChIKeyLCZCNPSBVPDOEP-UHFFFAOYSA-N
XLogP3.79
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.79
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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Related Compounds

N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 1106740
4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1015750
N-[1-(2-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3114615
N-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide
CID 1100518
N-[(E)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 5442664
N-[(Z)-1-(5-iodofuran-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19057172
N-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 21178678
4-methyl-N-[(E)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide
CID 92923703
N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 20834470
4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2063516
N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1308779
4-methyl-N-[(Z)-3-morpholin-4-yl-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22301441

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 1087351) is 4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(C(=O)NC(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N2CCOCC2)cc1.
What is the InChIKey of 4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is LCZCNPSBVPDOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6/c1-17-2-4-19(5-3-17)24(29)26-22(25(30)27-12-14-33-15-13-27)16-21-10-11-23(34-21)18-6-8-20(9-7-18)28(31)32/h2-11,16H,12-15H2,1H3,(H,26,29).
What are the key properties of 4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?
4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 461.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1087351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).