N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide

C21H25F3NO6P — CID 14030471

IUPACN-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
SMILESCCOP(=O)(CNC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)OCC
InChIInChI=1S/C21H25F3NO6P/c1-4-28-32(27,29-5-2)14-25-20(26)15(3)30-17-10-12-19(13-11-17)31-18-8-6-16(7-9-18)21(22,23)24/h6-13,15H,4-5,14H2,1-3H3,(H,25,26)
InChIKeyWHZCYAPGXSYCPY-UHFFFAOYSA-N
MW475.40 g/mol
LogP5.60
Rot. Bonds11

About N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide

N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide (PubChem CID 14030471) has the molecular formula C21H25F3NO6P and a molecular weight of 475.40 g/mol. Its IUPAC name is N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide.

Molecular Properties

Compound NameN-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
PubChem CID14030471
Molecular FormulaC21H25F3NO6P
Molecular Weight475.40 g/mol
Exact Mass475.14
IUPAC NameN-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
SMILESCCOP(=O)(CNC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)OCC
InChIInChI=1S/C21H25F3NO6P/c1-4-28-32(27,29-5-2)14-25-20(26)15(3)30-17-10-12-19(13-11-17)31-18-8-6-16(7-9-18)21(22,23)24/h6-13,15H,4-5,14H2,1-3H3,(H,25,26)
InChIKeyWHZCYAPGXSYCPY-UHFFFAOYSA-N
XLogP5.60
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.40
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide?
The IUPAC name of N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide (CID 14030471) is N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide.
What is the SMILES notation for N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide?
The canonical SMILES for N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide is CCOP(=O)(CNC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)OCC.
What is the InChIKey of N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide?
The InChIKey is WHZCYAPGXSYCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3NO6P/c1-4-28-32(27,29-5-2)14-25-20(26)15(3)30-17-10-12-19(13-11-17)31-18-8-6-16(7-9-18)21(22,23)24/h6-13,15H,4-5,14H2,1-3H3,(H,25,26).
What are the key properties of N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide?
N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide has a molecular weight of 475.40 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diethoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide is sourced from PubChem (CID 14030471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).