(Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide

C13H15Cl3NO4P — CID 21177407

IUPAC(Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide
SMILESCOP(=O)(OC)C(NC(=O)/C=C\c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl3NO4P/c1-20-22(19,21-2)12(13(14,15)16)17-11(18)9-8-10-6-4-3-5-7-10/h3-9,12H,1-2H3,(H,17,18)/b9-8-
InChIKeyOFRPUAPRUQZYLY-HJWRWDBZSA-N
MW386.60 g/mol
LogP4.00
Rot. Bonds6

About (Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide

(Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide (PubChem CID 21177407) has the molecular formula C13H15Cl3NO4P and a molecular weight of 386.60 g/mol. Its IUPAC name is (Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide
PubChem CID21177407
Molecular FormulaC13H15Cl3NO4P
Molecular Weight386.60 g/mol
Exact Mass384.98
IUPAC Name(Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide
SMILESCOP(=O)(OC)C(NC(=O)/C=C\c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl3NO4P/c1-20-22(19,21-2)12(13(14,15)16)17-11(18)9-8-10-6-4-3-5-7-10/h3-9,12H,1-2H3,(H,17,18)/b9-8-
InChIKeyOFRPUAPRUQZYLY-HJWRWDBZSA-N
XLogP4.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide
CID 5049982
4-methyl-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 7032006
methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate
CID 35580368
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
(E)-N-[1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 6022443
(E)-N-[(1S)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 1181943
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327
N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
(E)-N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide
CID 6434086
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435

Frequently Asked Questions

What is the IUPAC name of (Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide?
The IUPAC name of (Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide (CID 21177407) is (Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide is COP(=O)(OC)C(NC(=O)/C=C\c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of (Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide?
The InChIKey is OFRPUAPRUQZYLY-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H15Cl3NO4P/c1-20-22(19,21-2)12(13(14,15)16)17-11(18)9-8-10-6-4-3-5-7-10/h3-9,12H,1-2H3,(H,17,18)/b9-8-.
What are the key properties of (Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide?
(Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide has a molecular weight of 386.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide is sourced from PubChem (CID 21177407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).