N-[(Z)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

C21H21N3O6 — CID 5440634

IUPACN-[(Z)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H21N3O6/c1-29-18-8-2-15(3-9-18)14-19(21(26)23-10-12-30-13-11-23)22-20(25)16-4-6-17(7-5-16)24(27)28/h2-9,14H,10-13H2,1H3,(H,22,25)/b19-14-
InChIKeyGURGVJOHIGYMIH-RGEXLXHISA-N
MW411.41 g/mol
LogP2.23
Rot. Bonds6

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

N-[(Z)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 5440634) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is N-[(Z)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID5440634
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC NameN-[(Z)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H21N3O6/c1-29-18-8-2-15(3-9-18)14-19(21(26)23-10-12-30-13-11-23)22-20(25)16-4-6-17(7-5-16)24(27)28/h2-9,14H,10-13H2,1H3,(H,22,25)/b19-14-
InChIKeyGURGVJOHIGYMIH-RGEXLXHISA-N
XLogP2.23
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.23
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-[(Z)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (CID 5440634) is N-[(Z)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[(Z)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is GURGVJOHIGYMIH-RGEXLXHISA-N. The full InChI is InChI=1S/C21H21N3O6/c1-29-18-8-2-15(3-9-18)14-19(21(26)23-10-12-30-13-11-23)22-20(25)16-4-6-17(7-5-16)24(27)28/h2-9,14H,10-13H2,1H3,(H,22,25)/b19-14-.
What are the key properties of N-[(Z)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
N-[(Z)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 411.41 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 5440634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).