N-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide

C16H22NO5P — CID 14790029

IUPACN-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide
SMILESC=CC(=O)CC(NC(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H22NO5P/c1-4-14(18)12-15(23(20,21-5-2)22-6-3)17-16(19)13-10-8-7-9-11-13/h4,7-11,15H,1,5-6,12H2,2-3H3,(H,17,19)
InChIKeyLTPOTDSLDPBYAG-UHFFFAOYSA-N
MW339.33 g/mol
LogP3.15
Rot. Bonds10

About N-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide

N-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide (PubChem CID 14790029) has the molecular formula C16H22NO5P and a molecular weight of 339.33 g/mol. Its IUPAC name is N-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide.

Molecular Properties

Compound NameN-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide
PubChem CID14790029
Molecular FormulaC16H22NO5P
Molecular Weight339.33 g/mol
Exact Mass339.12
IUPAC NameN-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide
SMILESC=CC(=O)CC(NC(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H22NO5P/c1-4-14(18)12-15(23(20,21-5-2)22-6-3)17-16(19)13-10-8-7-9-11-13/h4,7-11,15H,1,5-6,12H2,2-3H3,(H,17,19)
InChIKeyLTPOTDSLDPBYAG-UHFFFAOYSA-N
XLogP3.15
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide
CID 40537671
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
N-[(1S)-1-[ethoxy(phenyl)phosphoryl]-2-phenylethyl]benzamide
CID 11784176
N'-[1,3-bis(diethoxyphosphoryl)butyl]benzohydrazide
CID 135009826
ethyl 3-benzamidopent-4-enoate
CID 10514640
N'-[diethoxyphosphoryl(phenyl)methyl]benzohydrazide
CID 14923152
methyl N-[(1S)-1-diethoxyphosphoryl-2-oxo-2-phenylethyl]carbamate
CID 2133146
N-[(R)-diethoxyphosphoryl(phenyl)methyl]-4-fluorobenzamide
CID 2324721
N-(1-diethoxyphosphoryl-3-phenylbut-3-enyl)benzenesulfonamide
CID 14790032
N-[1-[ethoxy(phenyl)phosphoryl]-2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 15882211
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
[(1R)-1-diethoxyphosphorylethyl] benzoate
CID 101479504

Frequently Asked Questions

What is the IUPAC name of N-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide?
The IUPAC name of N-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide (CID 14790029) is N-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide.
What is the SMILES notation for N-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide?
The canonical SMILES for N-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide is C=CC(=O)CC(NC(=O)c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of N-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide?
The InChIKey is LTPOTDSLDPBYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO5P/c1-4-14(18)12-15(23(20,21-5-2)22-6-3)17-16(19)13-10-8-7-9-11-13/h4,7-11,15H,1,5-6,12H2,2-3H3,(H,17,19).
What are the key properties of N-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide?
N-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide has a molecular weight of 339.33 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide is sourced from PubChem (CID 14790029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).