(E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one

C19H27O4P — CID 11810245

IUPAC(E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one
SMILESCCCC/C(=C\P(=O)(OCC)OCC)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H27O4P/c1-4-7-13-18(16-24(21,22-5-2)23-6-3)19(20)15-14-17-11-9-8-10-12-17/h8-12,14-16H,4-7,13H2,1-3H3/b15-14+,18-16+
InChIKeyHMJOCFPTGIEJEN-IFABNPKTSA-N
MW350.40 g/mol
LogP5.61
Rot. Bonds11

About (E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one

(E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one (PubChem CID 11810245) has the molecular formula C19H27O4P and a molecular weight of 350.40 g/mol. Its IUPAC name is (E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one.

Molecular Properties

Compound Name(E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one
PubChem CID11810245
Molecular FormulaC19H27O4P
Molecular Weight350.40 g/mol
Exact Mass350.16
IUPAC Name(E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one
SMILESCCCC/C(=C\P(=O)(OCC)OCC)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H27O4P/c1-4-7-13-18(16-24(21,22-5-2)23-6-3)19(20)15-14-17-11-9-8-10-12-17/h8-12,14-16H,4-7,13H2,1-3H3/b15-14+,18-16+
InChIKeyHMJOCFPTGIEJEN-IFABNPKTSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.40
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(E,3E)-3-(diethoxyphosphorylmethylidene)hept-1-enyl]benzene
CID 134934285
4-benzylidene-1-phenylheptadec-1-en-3-one
CID 54442724
tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)
CID 173000326
bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium
CID 87961389
(2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one
CID 10937121
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
N-[(2E)-2-(diethoxyphosphorylmethylidene)-1-phenylhexyl]benzamide
CID 11350883
ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate
CID 10713093
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
(E)-4-diethoxyphosphorylsulfanyl-4-methyl-1-phenyldec-1-en-3-one
CID 12064155
[(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate
CID 11120882

Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one?
The IUPAC name of (E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one (CID 11810245) is (E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one.
What is the SMILES notation for (E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one?
The canonical SMILES for (E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one is CCCC/C(=C\P(=O)(OCC)OCC)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one?
The InChIKey is HMJOCFPTGIEJEN-IFABNPKTSA-N. The full InChI is InChI=1S/C19H27O4P/c1-4-7-13-18(16-24(21,22-5-2)23-6-3)19(20)15-14-17-11-9-8-10-12-17/h8-12,14-16H,4-7,13H2,1-3H3/b15-14+,18-16+.
What are the key properties of (E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one?
(E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one has a molecular weight of 350.40 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-(diethoxyphosphorylmethylidene)-1-phenyloct-1-en-3-one is sourced from PubChem (CID 11810245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).