2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid

C19H19F3NO5P — CID 18630521

IUPAC2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid
SMILESO=C(O)CN1CCCCOP1(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3NO5P/c20-19(21,22)14-3-5-15(6-4-14)28-16-7-9-17(10-8-16)29(26)23(13-18(24)25)11-1-2-12-27-29/h3-10H,1-2,11-13H2,(H,24,25)
InChIKeyCMRCYEQZXHZHSP-UHFFFAOYSA-N
MW429.33 g/mol
LogP4.51
Rot. Bonds5

About 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid

2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid (PubChem CID 18630521) has the molecular formula C19H19F3NO5P and a molecular weight of 429.33 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid
PubChem CID18630521
Molecular FormulaC19H19F3NO5P
Molecular Weight429.33 g/mol
Exact Mass429.10
IUPAC Name2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid
SMILESO=C(O)CN1CCCCOP1(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3NO5P/c20-19(21,22)14-3-5-15(6-4-14)28-16-7-9-17(10-8-16)29(26)23(13-18(24)25)11-1-2-12-27-29/h3-10H,1-2,11-13H2,(H,24,25)
InChIKeyCMRCYEQZXHZHSP-UHFFFAOYSA-N
XLogP4.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 54.51
H-Bond Donors ≤ 51
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-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid?
The IUPAC name of 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid (CID 18630521) is 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid is O=C(O)CN1CCCCOP1(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid?
The InChIKey is CMRCYEQZXHZHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3NO5P/c20-19(21,22)14-3-5-15(6-4-14)28-16-7-9-17(10-8-16)29(26)23(13-18(24)25)11-1-2-12-27-29/h3-10H,1-2,11-13H2,(H,24,25).
What are the key properties of 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid?
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid has a molecular weight of 429.33 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid is sourced from PubChem (CID 18630521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).