(E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one

C13H18NO2P — CID 70858391

IUPAC(E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one
SMILESCC(C)C(=O)/C(=C/c1ccccc1)CONP
InChIInChI=1S/C13H18NO2P/c1-10(2)13(15)12(9-16-14-17)8-11-6-4-3-5-7-11/h3-8,10,14H,9,17H2,1-2H3/b12-8+
InChIKeyUMRZNELKRBVRAH-XYOKQWHBSA-N
MW251.27 g/mol
LogP2.61
Rot. Bonds6

About (E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one

(E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one (PubChem CID 70858391) has the molecular formula C13H18NO2P and a molecular weight of 251.27 g/mol. Its IUPAC name is (E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one
PubChem CID70858391
Molecular FormulaC13H18NO2P
Molecular Weight251.27 g/mol
Exact Mass251.11
IUPAC Name(E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one
SMILESCC(C)C(=O)/C(=C/c1ccccc1)CONP
InChIInChI=1S/C13H18NO2P/c1-10(2)13(15)12(9-16-14-17)8-11-6-4-3-5-7-11/h3-8,10,14H,9,17H2,1-2H3/b12-8+
InChIKeyUMRZNELKRBVRAH-XYOKQWHBSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
cyano 2-benzylidene-5-methylhexanoate
CID 57081688
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
dimethyl 2-benzylidenebutanedioate
CID 4688794
(2Z)-2-benzylidene-5-methylhexanoic acid
CID 70273739
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
4-methyl-1,2-diphenylpent-1-en-3-one
CID 54502058
ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate
CID 102149572
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
CID 177498774

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one?
The IUPAC name of (E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one (CID 70858391) is (E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one.
What is the SMILES notation for (E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one?
The canonical SMILES for (E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one is CC(C)C(=O)/C(=C/c1ccccc1)CONP.
What is the InChIKey of (E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one?
The InChIKey is UMRZNELKRBVRAH-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H18NO2P/c1-10(2)13(15)12(9-16-14-17)8-11-6-4-3-5-7-11/h3-8,10,14H,9,17H2,1-2H3/b12-8+.
What are the key properties of (E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one?
(E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one has a molecular weight of 251.27 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-phenyl-2-[(phosphanylamino)oxymethyl]pent-1-en-3-one is sourced from PubChem (CID 70858391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).