N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide

C22H23N3O7 — CID 5342028

IUPACN-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H23N3O7/c1-30-19-13-16(18(25(28)29)14-20(19)31-2)12-17(22(27)24-8-10-32-11-9-24)23-21(26)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)/b17-12+
InChIKeyCPIIUDXBOZAHQV-SFQUDFHCSA-N
MW441.44 g/mol
LogP2.24
Rot. Bonds7

About N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5342028) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
PubChem CID5342028
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC NameN-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H23N3O7/c1-30-19-13-16(18(25(28)29)14-20(19)31-2)12-17(22(27)24-8-10-32-11-9-24)23-21(26)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)/b17-12+
InChIKeyCPIIUDXBOZAHQV-SFQUDFHCSA-N
XLogP2.24
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide (CID 5342028) is N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide is COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCOCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is CPIIUDXBOZAHQV-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-30-19-13-16(18(25(28)29)14-20(19)31-2)12-17(22(27)24-8-10-32-11-9-24)23-21(26)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)/b17-12+.
What are the key properties of N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 441.44 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5342028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).