2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide

C16H23FNO5P — CID 140874718

IUPAC2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide
SMILESC=CCC(F)(C(=O)NOCc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H23FNO5P/c1-4-12-16(17,24(20,22-5-2)23-6-3)15(19)18-21-13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3,(H,18,19)
InChIKeyIRCHZZPHIOQJJI-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.74
Rot. Bonds11

About 2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide

2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide (PubChem CID 140874718) has the molecular formula C16H23FNO5P and a molecular weight of 359.33 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide.

Molecular Properties

Compound Name2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide
PubChem CID140874718
Molecular FormulaC16H23FNO5P
Molecular Weight359.33 g/mol
Exact Mass359.13
IUPAC Name2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide
SMILESC=CCC(F)(C(=O)NOCc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H23FNO5P/c1-4-12-16(17,24(20,22-5-2)23-6-3)15(19)18-21-13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3,(H,18,19)
InChIKeyIRCHZZPHIOQJJI-UHFFFAOYSA-N
XLogP3.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
CID 10690002
2-chloro-2-methyl-N-phenylmethoxypropanamide
CID 141458556
3-chloro-2,2-dimethyl-N-phenylmethoxypropanamide
CID 12593594
[ethoxy(phenylmethoxy)phosphoryl] prop-2-enoate
CID 174418871
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
benzyl 2-diethoxyphosphoryloxypent-4-enoate
CID 102108572
benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate
CID 139124709
tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate
CID 162772661
methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate
CID 91321403
(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 11823394
1-diethoxyphosphoryl-N-phenylmethoxymethanamine
CID 11832560
2-ethoxy-N-phenylmethoxyacetamide
CID 60669074

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide?
The IUPAC name of 2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide (CID 140874718) is 2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide.
What is the SMILES notation for 2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide?
The canonical SMILES for 2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide is C=CCC(F)(C(=O)NOCc1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of 2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide?
The InChIKey is IRCHZZPHIOQJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FNO5P/c1-4-12-16(17,24(20,22-5-2)23-6-3)15(19)18-21-13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3,(H,18,19).
What are the key properties of 2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide?
2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide has a molecular weight of 359.33 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide is sourced from PubChem (CID 140874718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).