1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene

C17H22F3O4P — CID 10643348

IUPAC1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene
SMILESCCOP(=O)(OCC)/C(C)=C(\C=C\c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C17H22F3O4P/c1-5-23-25(21,24-6-2)13(3)16(17(18,19)20)12-9-14-7-10-15(22-4)11-8-14/h7-12H,5-6H2,1-4H3/b12-9+,16-13+
InChIKeyPHAGXFSRXVCNDJ-USJAFLQSSA-N
MW378.33 g/mol
LogP5.81
Rot. Bonds8

About 1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene

1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene (PubChem CID 10643348) has the molecular formula C17H22F3O4P and a molecular weight of 378.33 g/mol. Its IUPAC name is 1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene
PubChem CID10643348
Molecular FormulaC17H22F3O4P
Molecular Weight378.33 g/mol
Exact Mass378.12
IUPAC Name1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene
SMILESCCOP(=O)(OCC)/C(C)=C(\C=C\c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C17H22F3O4P/c1-5-23-25(21,24-6-2)13(3)16(17(18,19)20)12-9-14-7-10-15(22-4)11-8-14/h7-12H,5-6H2,1-4H3/b12-9+,16-13+
InChIKeyPHAGXFSRXVCNDJ-USJAFLQSSA-N
XLogP5.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.33
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene?
The IUPAC name of 1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene (CID 10643348) is 1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene?
The canonical SMILES for 1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene is CCOP(=O)(OCC)/C(C)=C(\C=C\c1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of 1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene?
The InChIKey is PHAGXFSRXVCNDJ-USJAFLQSSA-N. The full InChI is InChI=1S/C17H22F3O4P/c1-5-23-25(21,24-6-2)13(3)16(17(18,19)20)12-9-14-7-10-15(22-4)11-8-14/h7-12H,5-6H2,1-4H3/b12-9+,16-13+.
What are the key properties of 1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene?
1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene has a molecular weight of 378.33 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene is sourced from PubChem (CID 10643348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).