3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid

C24H28F3O6P — CID 161409533

IUPAC3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid
SMILESCCC(C(=O)O)=C(OP(=O)(CC)CC)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H28F3O6P/c1-5-21(23(28)29)22(33-34(30,6-2)7-3)16(4)31-18-12-14-20(15-13-18)32-19-10-8-17(9-11-19)24(25,26)27/h8-16H,5-7H2,1-4H3,(H,28,29)
InChIKeyKOYIRNYLQWJLRH-UHFFFAOYSA-N
MW500.45 g/mol
LogP7.35
Rot. Bonds11

About 3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid

3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid (PubChem CID 161409533) has the molecular formula C24H28F3O6P and a molecular weight of 500.45 g/mol. Its IUPAC name is 3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid.

Molecular Properties

Compound Name3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid
PubChem CID161409533
Molecular FormulaC24H28F3O6P
Molecular Weight500.45 g/mol
Exact Mass500.16
IUPAC Name3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid
SMILESCCC(C(=O)O)=C(OP(=O)(CC)CC)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H28F3O6P/c1-5-21(23(28)29)22(33-34(30,6-2)7-3)16(4)31-18-12-14-20(15-13-18)32-19-10-8-17(9-11-19)24(25,26)27/h8-16H,5-7H2,1-4H3,(H,28,29)
InChIKeyKOYIRNYLQWJLRH-UHFFFAOYSA-N
XLogP7.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.45
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766
1-amino-1-dibutoxyphosphoryl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butan-2-one
CID 88640269
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 12906025
ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 54009826
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
(2R)-N-(1-phenylethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 158170724
1-phenyl-2-[4-(trifluoromethyl)phenoxy]propan-1-one
CID 60624061
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70590063
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 154164722

Frequently Asked Questions

What is the IUPAC name of 3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid?
The IUPAC name of 3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid (CID 161409533) is 3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid.
What is the SMILES notation for 3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid?
The canonical SMILES for 3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid is CCC(C(=O)O)=C(OP(=O)(CC)CC)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid?
The InChIKey is KOYIRNYLQWJLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3O6P/c1-5-21(23(28)29)22(33-34(30,6-2)7-3)16(4)31-18-12-14-20(15-13-18)32-19-10-8-17(9-11-19)24(25,26)27/h8-16H,5-7H2,1-4H3,(H,28,29).
What are the key properties of 3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid?
3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid has a molecular weight of 500.45 g/mol, XLogP of 7.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethylphosphoryloxy-2-ethyl-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid is sourced from PubChem (CID 161409533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).