N-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide

C26H23N3O6 — CID 1100518

IUPACN-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(=C/c1cccc(Oc2ccccc2)c1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H23N3O6/c30-25(20-9-11-21(12-10-20)29(32)33)27-24(26(31)28-13-15-34-16-14-28)18-19-5-4-8-23(17-19)35-22-6-2-1-3-7-22/h1-12,17-18H,13-16H2,(H,27,30)/b24-18+
InChIKeyUVSVLQPWNSPJFQ-HKOYGPOVSA-N
MW473.49 g/mol
LogP4.02
Rot. Bonds7

About N-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide

N-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 1100518) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is N-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide
PubChem CID1100518
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC NameN-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide
SMILESO=C(N/C(=C/c1cccc(Oc2ccccc2)c1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H23N3O6/c30-25(20-9-11-21(12-10-20)29(32)33)27-24(26(31)28-13-15-34-16-14-28)18-19-5-4-8-23(17-19)35-22-6-2-1-3-7-22/h1-12,17-18H,13-16H2,(H,27,30)/b24-18+
InChIKeyUVSVLQPWNSPJFQ-HKOYGPOVSA-N
XLogP4.02
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.02
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

2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2245671
N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 1106740
(E)-2-benzamido-3-[3-(2-chloro-4-nitrophenoxy)phenyl]prop-2-enoic acid
CID 22148253
N-[3-morpholin-4-yl-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 1163109
4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2063516
N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7405920
4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 1087351
N-[(Z)-3-morpholin-4-yl-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 6531421
2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769102
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 5440631
N-[1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104315
4-nitro-N'-[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]benzohydrazide
CID 9036377

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide (CID 1100518) is N-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide is O=C(N/C(=C/c1cccc(Oc2ccccc2)c1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is UVSVLQPWNSPJFQ-HKOYGPOVSA-N. The full InChI is InChI=1S/C26H23N3O6/c30-25(20-9-11-21(12-10-20)29(32)33)27-24(26(31)28-13-15-34-16-14-28)18-19-5-4-8-23(17-19)35-22-6-2-1-3-7-22/h1-12,17-18H,13-16H2,(H,27,30)/b24-18+.
What are the key properties of N-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide?
N-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 473.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-morpholin-4-yl-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 1100518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).