2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid

C18H18ClF3NO6P — CID 57286875

IUPAC2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)NCCP(=O)(O)O
InChIInChI=1S/C18H18ClF3NO6P/c1-11(17(24)23-8-9-30(25,26)27)28-13-3-5-14(6-4-13)29-16-7-2-12(10-15(16)19)18(20,21)22/h2-7,10-11H,8-9H2,1H3,(H,23,24)(H2,25,26,27)
InChIKeyLJYFGYYUQQWWAD-UHFFFAOYSA-N
MW467.76 g/mol
LogP4.21
Rot. Bonds8

About 2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid

2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid (PubChem CID 57286875) has the molecular formula C18H18ClF3NO6P and a molecular weight of 467.76 g/mol. Its IUPAC name is 2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid
PubChem CID57286875
Molecular FormulaC18H18ClF3NO6P
Molecular Weight467.76 g/mol
Exact Mass467.05
IUPAC Name2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)NCCP(=O)(O)O
InChIInChI=1S/C18H18ClF3NO6P/c1-11(17(24)23-8-9-30(25,26)27)28-13-3-5-14(6-4-13)29-16-7-2-12(10-15(16)19)18(20,21)22/h2-7,10-11H,8-9H2,1H3,(H,23,24)(H2,25,26,27)
InChIKeyLJYFGYYUQQWWAD-UHFFFAOYSA-N
XLogP4.21
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.76
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid?
The IUPAC name of 2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid (CID 57286875) is 2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid.
What is the SMILES notation for 2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid?
The canonical SMILES for 2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)NCCP(=O)(O)O.
What is the InChIKey of 2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid?
The InChIKey is LJYFGYYUQQWWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3NO6P/c1-11(17(24)23-8-9-30(25,26)27)28-13-3-5-14(6-4-13)29-16-7-2-12(10-15(16)19)18(20,21)22/h2-7,10-11H,8-9H2,1H3,(H,23,24)(H2,25,26,27).
What are the key properties of 2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid?
2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid has a molecular weight of 467.76 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoylamino]ethylphosphonic acid is sourced from PubChem (CID 57286875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).