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

C20H18ClN3O5 — CID 5440628

IUPACN-[(Z)-1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(=C\c1ccc(Cl)cc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18ClN3O5/c21-16-5-1-14(2-6-16)13-18(20(26)23-9-11-29-12-10-23)22-19(25)15-3-7-17(8-4-15)24(27)28/h1-8,13H,9-12H2,(H,22,25)/b18-13-
InChIKeyGAGCMHZCNDHNLL-AQTBWJFISA-N
MW415.83 g/mol
LogP2.88
Rot. Bonds5

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

N-[(Z)-1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 5440628) has the molecular formula C20H18ClN3O5 and a molecular weight of 415.83 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID5440628
Molecular FormulaC20H18ClN3O5
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC NameN-[(Z)-1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(=C\c1ccc(Cl)cc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18ClN3O5/c21-16-5-1-14(2-6-16)13-18(20(26)23-9-11-29-12-10-23)22-19(25)15-3-7-17(8-4-15)24(27)28/h1-8,13H,9-12H2,(H,22,25)/b18-13-
InChIKeyGAGCMHZCNDHNLL-AQTBWJFISA-N
XLogP2.88
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (CID 5440628) is N-[(Z)-1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is O=C(N/C(=C\c1ccc(Cl)cc1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is GAGCMHZCNDHNLL-AQTBWJFISA-N. The full InChI is InChI=1S/C20H18ClN3O5/c21-16-5-1-14(2-6-16)13-18(20(26)23-9-11-29-12-10-23)22-19(25)15-3-7-17(8-4-15)24(27)28/h1-8,13H,9-12H2,(H,22,25)/b18-13-.
What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
N-[(Z)-1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 415.83 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 5440628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).