(E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one

C17H25O5P — CID 177401474

IUPAC(E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one
SMILESCCOP(=O)(CC(=O)/C=C/C(C)OCc1ccccc1)OCC
InChIInChI=1S/C17H25O5P/c1-4-21-23(19,22-5-2)14-17(18)12-11-15(3)20-13-16-9-7-6-8-10-16/h6-12,15H,4-5,13-14H2,1-3H3/b12-11+
InChIKeyRRZLBGRJTSRLDT-VAWYXSNFSA-N
MW340.36 g/mol
LogP3.98
Rot. Bonds11

About (E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one

(E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one (PubChem CID 177401474) has the molecular formula C17H25O5P and a molecular weight of 340.36 g/mol. Its IUPAC name is (E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one.

Molecular Properties

Compound Name(E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one
PubChem CID177401474
Molecular FormulaC17H25O5P
Molecular Weight340.36 g/mol
Exact Mass340.14
IUPAC Name(E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one
SMILESCCOP(=O)(CC(=O)/C=C/C(C)OCc1ccccc1)OCC
InChIInChI=1S/C17H25O5P/c1-4-21-23(19,22-5-2)14-17(18)12-11-15(3)20-13-16-9-7-6-8-10-16/h6-12,15H,4-5,13-14H2,1-3H3/b12-11+
InChIKeyRRZLBGRJTSRLDT-VAWYXSNFSA-N
XLogP3.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
benzyl 3-(diethoxyphosphorylmethyl)benzoate
CID 10926532
(E,4R)-4-phenylmethoxypent-2-en-1-ol
CID 121008180
(E)-4-phenylmethoxypent-2-enal
CID 59042461
1-bis(phenylmethoxy)phosphorylpropan-2-one
CID 176899401
2-diethoxyphosphorylethylbenzene
CID 3448525
[phenylmethoxy(propan-2-yloxymethyl)phosphoryl]oxymethylbenzene
CID 59131511
(3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one
CID 10907328
(E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid
CID 87453545
2-diethoxyphosphoryl-N-(1-phenylethyl)acetamide
CID 56955836
(Z,4R,8S)-8-phenylmethoxynon-6-en-4-ol
CID 14764351

Frequently Asked Questions

What is the IUPAC name of (E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one?
The IUPAC name of (E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one (CID 177401474) is (E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one.
What is the SMILES notation for (E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one?
The canonical SMILES for (E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one is CCOP(=O)(CC(=O)/C=C/C(C)OCc1ccccc1)OCC.
What is the InChIKey of (E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one?
The InChIKey is RRZLBGRJTSRLDT-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H25O5P/c1-4-21-23(19,22-5-2)14-17(18)12-11-15(3)20-13-16-9-7-6-8-10-16/h6-12,15H,4-5,13-14H2,1-3H3/b12-11+.
What are the key properties of (E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one?
(E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one has a molecular weight of 340.36 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one is sourced from PubChem (CID 177401474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).