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

C25H33F3NO6P — CID 14030472

IUPACN-(dibutoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
SMILESCCCCOP(=O)(CNC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)OCCCC
InChIInChI=1S/C25H33F3NO6P/c1-4-6-16-32-36(31,33-17-7-5-2)18-29-24(30)19(3)34-21-12-14-23(15-13-21)35-22-10-8-20(9-11-22)25(26,27)28/h8-15,19H,4-7,16-18H2,1-3H3,(H,29,30)
InChIKeyRAANRAYWEHIWNF-UHFFFAOYSA-N
MW531.51 g/mol
LogP7.17
Rot. Bonds15

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

N-(dibutoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide (PubChem CID 14030472) has the molecular formula C25H33F3NO6P and a molecular weight of 531.51 g/mol. Its IUPAC name is N-(dibutoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide.

Molecular Properties

Compound NameN-(dibutoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
PubChem CID14030472
Molecular FormulaC25H33F3NO6P
Molecular Weight531.51 g/mol
Exact Mass531.20
IUPAC NameN-(dibutoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
SMILESCCCCOP(=O)(CNC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)OCCCC
InChIInChI=1S/C25H33F3NO6P/c1-4-6-16-32-36(31,33-17-7-5-2)18-29-24(30)19(3)34-21-12-14-23(15-13-21)35-22-10-8-20(9-11-22)25(26,27)28/h8-15,19H,4-7,16-18H2,1-3H3,(H,29,30)
InChIKeyRAANRAYWEHIWNF-UHFFFAOYSA-N
XLogP7.17
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(dibutoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide?
The IUPAC name of N-(dibutoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide (CID 14030472) is N-(dibutoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide.
What is the SMILES notation for N-(dibutoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide?
The canonical SMILES for N-(dibutoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide is CCCCOP(=O)(CNC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)OCCCC.
What is the InChIKey of N-(dibutoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide?
The InChIKey is RAANRAYWEHIWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3NO6P/c1-4-6-16-32-36(31,33-17-7-5-2)18-29-24(30)19(3)34-21-12-14-23(15-13-21)35-22-10-8-20(9-11-22)25(26,27)28/h8-15,19H,4-7,16-18H2,1-3H3,(H,29,30).
What are the key properties of N-(dibutoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide?
N-(dibutoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide has a molecular weight of 531.51 g/mol, XLogP of 7.17, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dibutoxyphosphorylmethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide is sourced from PubChem (CID 14030472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).